Summary

IMPPAT Phytochemical identifier: IMPHY002652

Phytochemical name: (1R,4aS,5R,8aS)-3-methyl-8-methylidene-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-ol

Synonymous chemical names:
allo-khusinol, khusinol

External chemical identifiers:
CID:13874489, ZINC:ZINC000238755843

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Chemical structure information

SMILES:
CC1=C[C@H]2[C@H]([C@@H](C1)O)C(=C)CC[C@@H]2C(C)C

InChI:
InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,9,12-16H,4-6,8H2,1-3H3/t12-,13-,14-,15-/m1/s1

InChIKey:
WFHKESPONQXPGD-KBUPBQIOSA-N

DeepSMILES:
CC=C[C@H][C@H][C@@H]C6)O))C=C)CC[C@@H]6CC)C

Functional groups:
C=C(C)C, CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C=CCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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

NP-Likeness score: 3.009

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Chemical structure download