Summary

IMPPAT Phytochemical identifier: IMPHY006490

Phytochemical name: Coumestan

Synonymous chemical names:
coumestan

External chemical identifiers:
CID:638309, ChEBI:72578, FDASRS:MT103Z562V, SureChEMBL:SCHEMBL15864245

---

Chemical structure information

SMILES:
O=c1oc2ccccc2c2c1c1ccccc1o2

InChI:
InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H

InChIKey:
JBIZUYWOIKFETJ-UHFFFAOYSA-N

DeepSMILES:
O=cocccccc6cc%10cccccc6o9

Functional groups:
c=O, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.641

---

Chemical structure download