3D structure for 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID (DB08467)

5289278
  -OEChem-10051721213D

50 51  0     1  0  0  0  0  0999 V2000
    5.6326   -0.6941    1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -0.4318   -1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.0518    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    1.8006    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8204   -0.6035    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.5168    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -0.1645   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -2.9750   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    1.2706   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -1.0455   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -2.4396   -1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    2.5925    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -2.4576    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.2515    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.6817    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    2.0014   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    1.7456   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    1.4751    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.6781   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0724   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    0.5222    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -0.2422    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    0.3971    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    0.5121    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -3.0833   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -3.9841   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.1396   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.6002   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -3.1262   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -2.4027   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    2.9626    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    3.4796   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -3.5240    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -2.2716    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -1.9017    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -3.2997    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -1.6516    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -1.9701   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    2.9498    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    3.6147    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.1650    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796    3.0779   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.5529   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    1.4053   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    1.8726    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -0.4763   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.6500   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    0.8548   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.9671    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.2038    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(O)\C=C(/C)\C=C\C[C@]1(C)CC2=C(CCCC2(C)C)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1

> <INCHI_KEY>
HEVXQLBAMFMFKU-IAZPEVBMSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9965105021573172

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60637554410398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
4.668426021666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.54428105410649

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.6212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID (DB08467)

Structure for 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID (DB08467)