Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000569

Phytochemical name: cubenol

Synonymous chemical names:
cubenol, cubenol*

External chemical identifiers:
CID:CID_11770062, ChEMBL:CHEMBL3120655, ChEBI:CHEBI:156224, ZINC:ZINC000036421083, SureChEMBL:SCHEMBL437170

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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-CBBWQLFWSA-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