Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010997

Phytochemical name: Pectinolide C

Synonymous chemical names:
Pectinolide C, pectinolide c

External chemical identifiers:
CID:CID_10038670, ChEMBL:CHEMBL458475, ZINC:ZINC000040393067

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Chemical structure information

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

InChI:
InChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-8-13-12(16)7-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b8-6-/t11-,12-,13-/m0/s1

InChIKey:
DYWKRIWLCNEWRY-SHYGTOARSA-N

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

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

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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: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP-Likeness score: 3.074

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Chemical structure download