Summary

IMPPAT Phytochemical identifier: IMPHY008696

Phytochemical name: Aloesone

Synonymous chemical names:
aloesone

External chemical identifiers:
CID:5317700, ChEBI:59878, ZINC:ZINC000013311807, FDASRS:5O7KO4M2YY

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Chemical structure information

SMILES:
CC(=O)Cc1cc(=O)c2c(o1)cc(cc2C)O

InChI:
InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3

InChIKey:
JHELBXAAAYUKCT-UHFFFAOYSA-N

DeepSMILES:
CC=O)Cccc=O)cco6)cccc6C)))O

Functional groups:
CC(C)=O, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccccc12

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.395

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Chemical structure download