Summary

IMPPAT Phytochemical identifier: IMPHY003702

Phytochemical name: Aristolochene

Synonymous chemical names:
aristolochene

External chemical identifiers:
CID:161533, ChEBI:18027, ZINC:ZINC000008217507

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CCC2

InChI:
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1

InChIKey:
YONHOSLUBQJXPR-NFAWXSAZSA-N

DeepSMILES:
CC=C)[C@@H]CC=C[C@]C6)C)[C@H]C)CCC6

Functional groups:
C=C(C)C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Eremophilane sesquiterpenoids

NP-Likeness score: 2.675

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Chemical structure download