Summary

IMPPAT Phytochemical identifier: IMPHY003508

Phytochemical name: Embelin

Synonymous chemical names:
embelic acid, embelin

External chemical identifiers:
CID:3218, ChEMBL:CHEMBL221137, ChEBI:4778, ZINC:ZINC000001531764, FDASRS:SHC6U8F5ER, SureChEMBL:SCHEMBL148744, MolPort-000-165-323

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Chemical structure information

SMILES:
CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O

InChI:
InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

InChIKey:
IRSFLDGTOHBADP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=CO)C=O)C=CC6=O))O

Functional groups:
CC1=C(O)C(=O)C=C(O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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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: Benzoquinones

NP-Likeness score: 1.577

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Chemical structure download