Summary

IMPPAT Phytochemical identifier: IMPHY013523

Phytochemical name: 1(10)-Aristolen-2-one

Synonymous chemical names:
1(10)-aristolen-2-one

External chemical identifiers:
CID:71717616, ChEMBL:CHEMBL2333552, ZINC:ZINC000014856069, MolPort-047-581-992

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Chemical structure information

SMILES:
O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@@H]1[C@H]2C1(C)C)C

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

InChIKey:
OHIBAYUTHVYXER-JWFUOXDNSA-N

DeepSMILES:
O=CC[C@@H]C)[C@]C=C6)CC[C@@H][C@H]6C3C)C)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3CC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3CC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CC32)C1

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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: 3.065

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Chemical structure download