3D structure for 10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione (DB04131)

5287662
  -OEChem-10051720293D

70 74  0     1  0  0  0  0  0999 V2000
   -2.2306    0.2594   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -0.1075   -0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    2.6451    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -2.6860    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.9112   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.9024   -1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    2.4500    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565   -3.0376   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -3.9275    0.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    3.3297    0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4756    1.1299   -1.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1966    2.4790   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    3.5921    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.4737    0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0545    1.2463   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -0.4287   -1.0395 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3921    2.3861    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -1.9359   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -2.0534    0.8791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7474    4.6559   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -0.5309    0.7477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8320    0.1750   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    2.4415    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    0.2358   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.3696    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    4.4251   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472   -0.0579    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -4.4472    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -4.3115    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.9048   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.4522    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.8247   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    0.3130    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.8981   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166    0.3775    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -1.8299    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835   -0.6945    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.7675   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    3.0355   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.2813   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    3.9605    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    4.3690   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -2.0179    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -0.1482   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -2.1244   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -2.4360   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773   -2.3237    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    5.2607   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    5.2390    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.0287    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    3.3358    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    3.2099    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    4.0496   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    3.7389    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    5.3778   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543   -0.3936    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    1.0371    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789   -0.4037    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5273   -2.6052    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227   -3.9400    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -5.5166    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -4.3898    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -3.7727    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -4.1747   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -5.3840    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.8001   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882    1.2515    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221   -2.6588   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073   -0.6437    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -2.9900   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 52  1  0  0  0  0
  4 19  1  0  0  0  0
  4 59  1  0  0  0  0
  5 22  1  0  0  0  0
  5 66  1  0  0  0  0
  6 30  2  0  0  0  0
  7 31  2  0  0  0  0
  8 34  1  0  0  0  0
  8 70  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  2  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 67  1  0  0  0  0
 36 37  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04131

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@]([H])(N(C)C)[C@]([H])(O)[C@]([H])(C)O1)O[C@@]1([H])C[C@](O)(CC)CC2=CC3=C(C(O)=C12)C(=O)C1=C(C=CC=C1O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1

> <INCHI_KEY>
BLGDWFJQIHBUJY-NWJGULHDSA-N

> <FORMULA>
C28H33NO8

> <MOLECULAR_WEIGHT>
511.5635

> <EXACT_MASS>
511.220617037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7393415524775659

> <JCHEM_AVERAGE_POLARIZABILITY>
54.75204892023706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.7390059751751377

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.310925422268468

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.632820757182929

> <JCHEM_PKA_STRONGEST_BASIC>
9.100341067559738

> <JCHEM_POLAR_SURFACE_AREA>
136.76

> <JCHEM_REFRACTIVITY>
135.98429999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione (DB04131)

Structure for 10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione (DB04131)