Summary

IMPPAT Phytochemical identifier: IMPHY010065

Phytochemical name: (1S,3aR,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol

Synonymous chemical names:
alismol

External chemical identifiers:
CID:86577299, ZINC:ZINC000026833103, MolPort-044-725-883

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Chemical structure information

SMILES:
C=C1CCC(=C[C@H]2[C@H]1CC[C@]2(C)O)C(C)C

InChI:
InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m0/s1

InChIKey:
BUPJOLXWQXEJSQ-KKUMJFAQSA-N

DeepSMILES:
C=CCCC=C[C@H][C@H]7CC[C@]5C)O)))))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CC2CCCC12

Scaffold Graph/Node level:
CC1CCCCC2CCCC12

Scaffold Graph level:
CC1CCCCC2CCCC12

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.26

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Chemical structure download