Summary

IMPPAT Phytochemical identifier: IMPHY014253

Phytochemical name: (1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol

Synonymous chemical names:
alpha-chenopodiol

External chemical identifiers:
CID:12978158, ZINC:ZINC000238773321

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Chemical structure information

SMILES:
CC1=CCC[C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(O)(C)C)C

InChI:
InChI=1S/C15H26O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)13(16)12(10)15/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15-/m1/s1

InChIKey:
LBZDGNDASDARLL-GUIRCDHDSA-N

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

Functional groups:
CC=C(C)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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.037

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Chemical structure download