Summary

IMPPAT Phytochemical identifier: IMPHY000296

Phytochemical name: Edgeworin

Synonymous chemical names:
edgeworin

External chemical identifiers:
CID:10925304, ChEMBL:CHEMBL259025, SureChEMBL:SCHEMBL13784418

---

Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(=O)c(c2)Oc1ccc2c(c1)oc(=O)cc2

InChI:
InChI=1S/C18H10O6/c19-12-4-1-11-7-16(18(21)24-14(11)8-12)22-13-5-2-10-3-6-17(20)23-15(10)9-13/h1-9,19H

InChIKey:
WNLKKLCKMRDNHF-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)oc=O)cc6)Occcccc6)oc=O)cc6

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.718

---

Chemical structure download