Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013768

Phytochemical name: Polygonolide

Synonymous chemical names:
polygonolide, Polygonolide

External chemical identifiers:
CID:CID_5281570, ChEBI:CHEBI:8306

---

Chemical structure information

SMILES:
COc1cc(O)c2c(c1)c(C)c(oc2=O)C

InChI:
InChI=1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3

InChIKey:
ISJYICQTJIFNAX-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)cC)coc6=O)))C

Functional groups:
cOC, coc, cO, c=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2ccccc12

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 0.935

---

Chemical structure download