3D structure for (1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol (DB02253)

5287502
  -OEChem-10051719513D

74 74  0     1  0  0  0  0  0999 V2000
   -9.8467   -3.2073   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4950    0.5550   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1045    0.1254   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2531   -0.8912   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7512   -2.3249   -0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8810   -0.1841    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -2.4769    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7523   -1.3565    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6847    0.0745   -2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7037    1.5221   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647    0.8539    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -1.7205    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    0.5944    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693    1.5825    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    3.0390    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.2720    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    2.1681    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.7287    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    2.5885    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    4.0591    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    2.0729    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.6747    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    0.1457    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -1.2650    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -1.8215   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069   -0.9290    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064   -0.5799    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100   -3.3041   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824   -0.3276    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009   -1.2923   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877    0.5669    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3395   -1.9427   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0188   -0.8044   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7807   -0.6621    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2857   -2.6116   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3099   -2.5585    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2197   -0.8825   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5482    0.2175   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8897    1.6581    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6596    1.6547   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174    1.8733    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -2.3201    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463   -0.8560    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -2.3235    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4907   -4.1113   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -0.4253    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    3.2158    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    3.7709    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    3.3053   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.2142    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    3.2272    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.6546    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    4.3568    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    4.3455   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    4.6553    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    2.7687    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -0.0509    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    0.8741    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -1.9372    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412    0.1402    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -3.5589   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -3.8735   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798   -3.6430    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    0.7136    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -2.3413   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371    0.4641    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1885    1.5398    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6270   -2.7666   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0646   -2.0779    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   -2.0489   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    1.2900   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
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 10 43  1  0  0  0  0
 11 13  2  0  0  0  0
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 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02253

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC\C(C)=C\C=C\C(\C)=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1

> <INCHI_KEY>
FNAJVVMDXCOSFY-VFGOXHQXSA-N

> <FORMULA>
C30H42O2

> <MOLECULAR_WEIGHT>
434.6533

> <EXACT_MASS>
434.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.793931727344236e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
55.259680781106056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
5.902959882666668

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75904463664036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
149.43130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 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 (1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol (DB02253)

Structure for (1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol (DB02253)