Summary

IMPPAT Phytochemical identifier: IMPHY010183

Phytochemical name: (1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol

Synonymous chemical names:
calarenol

External chemical identifiers:
CID:6324867

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Chemical structure information

SMILES:
CC1(C)[C@H]2[C@@H]1C1(C)C(=CCC[C@]1(C)O)CC2

InChI:
InChI=1S/C15H24O/c1-13(2)11-8-7-10-6-5-9-14(3,16)15(10,4)12(11)13/h6,11-12,16H,5,7-9H2,1-4H3/t11-,12+,14+,15?/m1/s1

InChIKey:
KNXZVLCOUSPZJD-JNZNFYPTSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC12

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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: Aristolane sesquiterpenoids, Aromadendrane sesquiterpenoids

NP-Likeness score: 2.954

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Chemical structure download