Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008020

Phytochemical name: Melannin

Synonymous chemical names:
melanettin, Melanettin, melanettin [6-hydroxy-7-methoxy-4-(4- hydroxyphenyl)coumarin]

External chemical identifiers:
CID:CID_442808, ChEMBL:CHEMBL2397755, ChEBI:CHEBI:6728, ZINC:ZINC000000899886

---

Chemical structure information

SMILES:
COc1cc2oc(=O)cc(c2cc1O)c1ccc(cc1)O

InChI:
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

InChIKey:
HUGUGFBIYQBLCS-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10O))))cccccc6))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Neoflavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Neoflavonoids

NP-Likeness score: 0.753

---

Chemical structure download