Summary

IMPPAT Phytochemical identifier: IMPHY015490

Phytochemical name: Aristolone

Synonymous chemical names:
aristolone

External chemical identifiers:
CID:165536, ChEMBL:CHEMBL512374, ZINC:ZINC000006030836, MolPort-044-723-195

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Chemical structure information

SMILES:
O=C1C=C2CCC[C@H]([C@@]2([C@H]2[C@@H]1C2(C)C)C)C

InChI:
InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1

InChIKey:
UGVIZCBJCSXBCJ-JWFUOXDNSA-N

DeepSMILES:
O=CC=CCCC[C@H][C@@]6[C@H][C@@H]%10C3C)C))))C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2C2CC12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CC12

Scaffold Graph level:
CC1CC2CCCCC2C2CC12

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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: Aristolane sesquiterpenoids

NP-Likeness score: 2.99

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Chemical structure download