Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018014

Phytochemical name: 4-epi-Cubebol

Synonymous chemical names:
4-epi-Cubebol

External chemical identifiers:
CID:CID_12304217, ChEBI:CHEBI:138041

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]([C@@]23[C@@H]1[C@@H]2[C@@](C)(O)CC3)C)C

InChI:
InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1

InChIKey:
KONGRWVLXLWGDV-DEPYFDJDSA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@@][C@@H]6[C@@H]3[C@@]C)O)CC6))))))C)))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CCCC2C3C1

Scaffold Graph/Node level:
C1CCC23CCCC2C3C1

Scaffold Graph level:
C1CCC23CCCC2C3C1

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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: Cubebane sesquiterpenoids

NP-Likeness score: 3.224

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Chemical structure download