Summary

IMPPAT Phytochemical identifier: IMPHY014511

Phytochemical name: alpha-Duprezianene

Synonymous chemical names:
α-duprezianene

External chemical identifiers:
CID:91749682

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Chemical structure information

SMILES:
CC1=C[C@]23CC[C@@H]1C(C3CC[C@H]2C)(C)C

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

InChIKey:
RXIZECQHNGXURN-RLCAUIQDSA-N

DeepSMILES:
CC=C[C@@]CC[C@@H]6CC6CC[C@H]9C)))))C)C

Functional groups:
CC(C)=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCCC2CC1CC3

Scaffold Graph/Node level:
C1CC2CC3CCC2(C1)CC3

Scaffold Graph level:
C1CC2CC3CCC2(C1)CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Patchoulane sesquiterpenoids

NP-Likeness score: 2.767

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Chemical structure download