3D structure for 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE (DB07435)

5287739
  -OEChem-10051721023D

39 43  0     1  0  0  0  0  0999 V2000
   -4.1614    0.0611   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -1.8960    1.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    2.0348    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.4411    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -0.2442   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2376   -1.3670   -0.0072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8849    1.0006    0.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4857    1.5169    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -0.9173    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    0.8002    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.2216    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -1.5783   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.9066   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.1001   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    2.1353    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    1.4489    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.9264   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -2.5820   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    2.4545    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.2610   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    1.7561    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -0.5910   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    0.7418   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -0.5513   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -2.1745   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.7738    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    2.2608    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0473   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -2.9528   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    2.9670    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -3.6313   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    3.5028    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -0.7461   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -2.2360    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    1.6939    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -3.0679   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    2.7903    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312   -1.3668   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    0.9905   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  0  0  0  0
  3  7  1  0  0  0  0
  3 35  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07435

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)CC2=C3C=CC4=CC=CC5=CC=C(C=C2[C@@]([H])(O)[C@]1([H])O)C3=C45

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1

> <INCHI_KEY>
GFANZDFKCCJYRF-NSISKUIASA-N

> <FORMULA>
C20H16O3

> <MOLECULAR_WEIGHT>
304.3392

> <EXACT_MASS>
304.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4578154301914647e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20816113485083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R,6R)-pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,7,9,11,13,15,17,19-octaene-4,5,6-triol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.3555634056666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105549116716446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865664993270714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2566461345393214

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
88.44330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 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 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE (DB07435)

Structure for 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE (DB07435)