Summary

IMPPAT Phytochemical identifier: IMPHY005398

Phytochemical name: Malabaricone B

Synonymous chemical names:
malabaricone b

External chemical identifiers:
CID:163001, ChEMBL:CHEMBL489354, MolPort-046-857-333

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Chemical structure information

SMILES:
Oc1ccc(cc1)CCCCCCCCC(=O)c1c(O)cccc1O

InChI:
InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2

InChIKey:
KOAPDMKKECXPHX-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCCCCCCCC=O)ccO)cccc6O

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: 0.537

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Chemical structure download