Summary

IMPPAT Phytochemical identifier: IMPHY012484

Phytochemical name: Malabaricone A

Synonymous chemical names:
malabaricone a

External chemical identifiers:
CID:324062, ChEMBL:CHEMBL1254269, SureChEMBL:SCHEMBL9117944, MolPort-006-668-404

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Chemical structure information

SMILES:
O=C(c1c(O)cccc1O)CCCCCCCCc1ccccc1

InChI:
InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2

InChIKey:
IAXIHKJASWPASP-UHFFFAOYSA-N

DeepSMILES:
O=CccO)cccc6O)))))))CCCCCCCCcccccc6

Functional groups:
cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCCCCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCCCCCCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCCCCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 0.382

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Chemical structure download