Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000570

Phytochemical name: epi-Cubenol

Synonymous chemical names:
1-epi-cubenol⁄7, i-epi-cubenol, 1-epi-cubenoi*, 1-epi-cubenol b, l-epi-cubenol, epicubenol, 10-epi-Cubenol-12-nor-Ziza-6(13)-en-2-beta-ol, epi-cubenol, 1 -epi-cubenol, 1-epi-cubenol, epi-Cubenol

External chemical identifiers:
CID:CID_12046149, CID:CID_6428334, ChEBI:CHEBI:156227, ZINC:ZINC000012153511

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Chemical structure information

SMILES:
CC1=C[C@@H]2[C@@](CC1)(O)[C@H](C)CC[C@H]2C(C)C

InChI:
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1

InChIKey:
COGPRPSWSKLKTF-QPSCCSFWSA-N

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

Functional groups:
CC(=CC)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Cadinane sesquiterpenoids, Zizaane sesquiterpenoids

NP-Likeness score: 3.06

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Chemical structure download