Summary

IMPPAT Phytochemical identifier: IMPHY002656

Phytochemical name: Aristolactone

Synonymous chemical names:
aristolactone

External chemical identifiers:
CID:13821316, ChEMBL:CHEMBL2333547, ZINC:ZINC000085799833

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Chemical structure information

SMILES:
C/C/1=CCCC2=C[C@H]([C@H](CC1)C(=C)C)OC2=O

InChI:
InChI=1S/C15H20O2/c1-10(2)13-8-7-11(3)5-4-6-12-9-14(13)17-15(12)16/h5,9,13-14H,1,4,6-8H2,2-3H3/b11-5+/t13-,14-/m1/s1

InChIKey:
FGWWKPRDQNGBKN-NCWPGJITSA-N

DeepSMILES:
C/C=CCCC=C[C@H][C@H]CC%10))C=C)C)))OC5=O

Functional groups:
C/C=C(/C)C, C=C(C)C, CC1=CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=C1CCC=CCCC2

Scaffold Graph/Node level:
OC1OC2CCCCCCCC1C2

Scaffold Graph level:
CC1CC2CCCCCCCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.042

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Chemical structure download