Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007969

Phytochemical name: (1S,2S,5S,8S)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol

Synonymous chemical names:
isocurcumenol

External chemical identifiers:
CID:CID_12310886, ChEMBL:CHEMBL2367911, ZINC:ZINC000103105417

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Chemical structure information

SMILES:
CC(=C1C[C@]23O[C@@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C

InChI:
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15-/m0/s1

InChIKey:
DEBDFZGNZTYPMF-JURCDPSOSA-N

DeepSMILES:
CC=CC[C@@]O[C@@]5O)CC=C)[C@@H]6CC[C@@H]9C))))))))))))C

Functional groups:
CC(C)=C1CCO[C@@]1(O)C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCCC2C(=C)CC1O3

Scaffold Graph/Node level:
CC1CC23CCCC2C(C)CC1O3

Scaffold Graph level:
CC1CC23CCCC2C(C)CC1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.339

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Chemical structure download