Summary

IMPPAT Phytochemical identifier: IMPHY007821

Phytochemical name: Clovanediol

Synonymous chemical names:
clovanediol

External chemical identifiers:
CID:15599878, ChEMBL:CHEMBL465622, ZINC:ZINC000004476636, FDASRS:3813SSB4ES, MolPort-035-706-181

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Chemical structure information

SMILES:
O[C@H]1CC([C@H]2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C

InChI:
InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1

InChIKey:
BWXJQHJHGMZLBT-OEMOEHNSSA-N

DeepSMILES:
O[C@H]CC[C@H][C@@]5CC[C@H][C@]C6)C)CC8)))O))))))C)C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CCC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CCC3CCCC3(C1)C2

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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: Clovane sesquiterpenoids

NP-Likeness score: 3.122

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Chemical structure download