3D structure for (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE (DB07788)

46882177
  -OEChem-10051721093D

48 49  0     1  0  0  0  0  0999 V2000
    0.5488    2.2211    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -2.4135   -0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -1.5890    1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    0.3413   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278   -2.5866    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    2.0352    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.7931   -2.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -2.4805   -0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1568   -1.3960    0.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1285   -2.4298   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    3.3306   -0.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8022    2.8328   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016    0.0450    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -2.2155   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -0.8794   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.4462   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.2723    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -1.1948   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.0921    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    4.4053    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.5653   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.8907   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.7554   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -1.5857    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.2654    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149   -2.2089    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -3.4597    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -1.5298    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -3.3776   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -1.6686   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    3.7650   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    3.6688   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    2.0855   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -2.9156    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    2.9206    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.5155   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.8491    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    4.0064    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    5.2424    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    4.7902    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -2.9351   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -1.5593   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -1.0922    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.0196    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    2.0408    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235   -1.7487    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.5782    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -3.1279    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 42  1  0  0  0  0
  3  9  1  0  0  0  0
  3 43  1  0  0  0  0
  4 13  2  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07788

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C1=C([H])/C2=CC(OC)=CC(O)=C2C(=O)O[C@]([H])(C)C\C([H])=C([H])/C(=O)[C@@]([H])(O)[C@@]([H])(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15+,18-/m1/s1

> <INCHI_KEY>
NEQZWEXWOFPKOT-QHSZRYGNSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.3738

> <EXACT_MASS>
362.136553058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002551003722525072

> <JCHEM_AVERAGE_POLARIZABILITY>
36.664981118960604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.571913623666666

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421678063903439

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.592830158861783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.253168700333759

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.76879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-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 (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE (DB07788)

Structure for (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE (DB07788)