Summary

IMPPAT Phytochemical identifier: IMPHY011612

Phytochemical name: 1,7-di-epi-alpha-Cedrene

Synonymous chemical names:
1,7-di-epi-alpha-cedrene, 1,7-di-epi-α-cedrene

External chemical identifiers:
CID:10878276

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Chemical structure information

SMILES:
CC1=CC[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/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15-/m1/s1

InChIKey:
IRAQOCYXUMOFCW-UKTARXLSSA-N

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

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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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: 3.518

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Chemical structure download