Summary

IMPPAT Phytochemical identifier: IMPHY006364

Phytochemical name: Dicumarol

Synonymous chemical names:
dicoumarol, dicumarol

External chemical identifiers:
CID:54676038, ChEMBL:CHEMBL1466, ChEBI:4513, ZINC:ZINC000003869855, FDASRS:7QID3E7BG7, SureChEMBL:SCHEMBL33891, MolPort-000-422-589

---

Chemical structure information

SMILES:
O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O

InChI:
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

InChIKey:
DOBMPNYZJYQDGZ-UHFFFAOYSA-N

DeepSMILES:
O=cocccccc6cc%10Ccc=O)occc6O))cccc6)))))))))))O

Functional groups:
c=O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2cc1Cc1cc2ccccc2oc1=O

Scaffold Graph/Node level:
OC1OC2CCCCC2CC1CC1CC2CCCCC2OC1O

Scaffold Graph level:
CC1CC2CCCCC2CC1CC1CC2CCCCC2CC1C

---

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: 0.334

---

Chemical structure download