Summary

IMPPAT Phytochemical identifier: IMPHY006888

Phytochemical name: [(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol

Synonymous chemical names:
monogynol

External chemical identifiers:
CID:22210606, ChEMBL:CHEMBL4444256, ZINC:ZINC000006482773

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Chemical structure information

SMILES:
OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C=C1)C)C

InChI:
InChI=1S/C20H32O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h11-12,15-16,21H,4-10,13-14H2,1-3H3/t15-,16+,17-,18+,19-,20+/m1/s1

InChIKey:
CIGQQQTZOIDQQR-FGSPNWDHSA-N

DeepSMILES:
OC[C@]C)CCC[C@@][C@@H]6CC[C@@][C@H]6CC[C@@]C6)C=C7))C)))))))))C

Functional groups:
CC=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Beyerane diterpenoids, Norkaurane diterpenoids

NP-Likeness score: 3.099

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Chemical structure download