3D structure for Tetrandrine (DB14066)

73078
  -OEChem-06141816373D

88 94  0     1  0  0  0  0  0999 V2000
    1.0514    0.3972   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.5554   -1.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    2.8830   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    0.3927    1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.8170   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    0.9812   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    3.6855    1.3457 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5681   -5.6401   -0.1876 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3275    2.6597    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6846   -4.4648   -0.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1491    2.6923   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    5.0136    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    3.8715    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    5.0664    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -3.1621    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    2.7798   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.7127    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -3.1648    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -4.4568    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -4.7461    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.5596   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.9406   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    3.2932    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    3.9139   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -0.7313   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.3121   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -1.9473    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    1.6247   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -5.6985   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.7333    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    2.8029   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.7357    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.9575   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    3.2049   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.8428    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -3.6592   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.4990   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    2.7507   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -1.7799   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.8739    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -2.6881   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    1.4010   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.4694   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    2.5298   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    0.9211    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737    0.5770    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.6765    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.3772   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    5.7513    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    5.3517    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    5.1266    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    5.9822    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    2.1774   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    3.7998   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -6.5872    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -5.9094    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -4.5207    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -4.4346    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -4.8135    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -5.7288   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -1.9300   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.3132    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    3.9989    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.2902    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    4.8233   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.9482    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -4.8395   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -5.7498   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -6.6091   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    0.2721   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    4.2593   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -2.8897    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -4.3486   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    3.4577    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.1909    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -2.6302   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.4124   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.3285   -3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.4422   -3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    3.2025    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    2.6284   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    1.4927   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    0.8891    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    1.9448    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    0.3369    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.2590    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2548   -0.2651    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672    1.4133    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  2 43  1  0  0  0  0
  3 31  1  0  0  0  0
  3 44  1  0  0  0  0
  4 32  1  0  0  0  0
  4 45  1  0  0  0  0
  5 37  1  0  0  0  0
  5 39  1  0  0  0  0
  6 42  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 47  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  2  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 26  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 30  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 31  1  0  0  0  0
 24 65  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 27 32  1  0  0  0  0
 27 66  1  0  0  0  0
 28 31  2  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 70  1  0  0  0  0
 34 38  2  0  0  0  0
 34 71  1  0  0  0  0
 35 40  1  0  0  0  0
 35 72  1  0  0  0  0
 36 41  2  0  0  0  0
 36 73  1  0  0  0  0
 37 42  2  0  0  0  0
 38 42  1  0  0  0  0
 38 74  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WVTKBKWTSCPRNU-KYJUHHDHSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C2C[C@@H]3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)[C@H]5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1

> <INCHI_KEY>
WVTKBKWTSCPRNU-KYJUHHDHSA-N

> <FORMULA>
C38H42N2O6

> <MOLECULAR_WEIGHT>
622.762

> <EXACT_MASS>
622.30428708

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.2988699144208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
6.478262634666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.283606505415225

> <JCHEM_POLAR_SURFACE_AREA>
61.86

> <JCHEM_REFRACTIVITY>
180.11459999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Tetrandrine (DB14066)

Structure for Tetrandrine (DB14066)