Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010995

Phytochemical name: Pectinolide A

Synonymous chemical names:
pectinolide a, Pectinolide A

External chemical identifiers:
CID:CID_10041041, ChEMBL:CHEMBL519474, ZINC:ZINC000040939157

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Chemical structure information

SMILES:
CCCC[C@H](OC(=O)C)/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C

InChI:
InChI=1S/C16H22O6/c1-4-5-6-13(20-11(2)17)7-8-15-14(21-12(3)18)9-10-16(19)22-15/h7-10,13-15H,4-6H2,1-3H3/b8-7-/t13-,14-,15-/m0/s1

InChIKey:
ALTFKBHIGVQJSX-RTJHIJBXSA-N

DeepSMILES:
CCCC[C@H]OC=O)C)))/C=C\[C@@H]OC=O)C=C[C@@H]6OC=O)C

Functional groups:
CC(=O)OC, C/C=C\C, O=C1C=CCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCO1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP-Likeness score: 2.89

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Chemical structure download