Summary

IMPPAT Phytochemical identifier: IMPHY009903

Phytochemical name: alpha-Isocuparenol

Synonymous chemical names:
alpha-isocuparenol

External chemical identifiers:
CID:5318539, ZINC:ZINC000013412377

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Chemical structure information

SMILES:
O[C@H]1CC[C@@](C1(C)C)(C)c1ccc(cc1)C

InChI:
InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m0/s1

InChIKey:
AFRLMSOCDMQZOR-ZFWWWQNUSA-N

DeepSMILES:
O[C@H]CC[C@@]C5C)C))C)cccccc6))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCC2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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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: Cuparane sesquiterpenoids

NP-Likeness score: 1.441

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Chemical structure download