Summary

IMPPAT Phytochemical identifier: IMPHY003041

Phytochemical name: Vilangin

Synonymous chemical names:
vilangin

External chemical identifiers:
CID:417182, ChEMBL:CHEMBL1995222, ZINC:ZINC000073407698, FDASRS:DN22FU5SDN

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Chemical structure information

SMILES:
CCCCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)CC1=C(O)C(=O)C(=C(C1=O)O)CCCCCCCCCCC

InChI:
InChI=1S/C35H52O8/c1-3-5-7-9-11-13-15-17-19-21-24-28(36)32(40)26(33(41)29(24)37)23-27-34(42)30(38)25(31(39)35(27)43)22-20-18-16-14-12-10-8-6-4-2/h36,38,41,43H,3-23H2,1-2H3

InChIKey:
SSBANIVTGNXXSJ-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(CC2=CC(=O)C=CC2=O)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(CC2CC(O)CCC2O)C1

Scaffold Graph level:
CC1CCC(C)C(CC2CC(C)CCC2C)C1

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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: 0.542

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Chemical structure download