Summary

IMPPAT Phytochemical identifier: IMPHY011614

Phytochemical name: beta-Cedrene

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

External chemical identifiers:
CID:11106485, ZINC:ZINC000059778864, FDASRS:6QL7ERD5Q1, SureChEMBL:SCHEMBL1005543

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Chemical structure information

SMILES:
C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C

InChI:
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1

InChIKey:
DYLPEFGBWGEFBB-OSFYFWSMSA-N

DeepSMILES:
C=CCC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC23CCCC2CC1C3

Scaffold Graph/Node level:
CC1CCC23CCCC2CC1C3

Scaffold Graph level:
CC1CCC23CCCC2CC1C3

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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: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.602

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Chemical structure download