Summary

IMPPAT Phytochemical identifier: IMPHY003720

Phytochemical name: (1S,6R,7R)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane

Synonymous chemical names:
beta ylangene, beta-ylangene, β-ylangene

External chemical identifiers:
CID:25244198

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Chemical structure information

SMILES:
CC(C1CC[C@]2([C@H]3[C@@H]1C2C(=C)CC3)C)C

InChI:
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-,14?,15+/m1/s1

InChIKey:
UPVZPMJSRSWJHQ-KYRRZXGASA-N

DeepSMILES:
CCCCC[C@][C@H][C@@H]6C4C=C)CC6))))))C)))))C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C3CCCC2C13

Scaffold Graph/Node level:
CC1CCC2C3CCCC2C13

Scaffold Graph level:
CC1CCC2C3CCCC2C13

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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: Copaane sesquiterpenoids

NP-Likeness score: 3.197

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Chemical structure download