Summary

IMPPAT Phytochemical identifier: IMPHY012901

Phytochemical name: Melanin

Synonymous chemical names:
melanin

External chemical identifiers:
CID:6325610, ChEMBL:CHEMBL4283875, ChEBI:89634, MolPort-046-195-992

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Chemical structure information

SMILES:
Cc1c2[nH]cc3c2c(c(=O)c1=O)c1c[nH]c2c1c3c(=O)c(=O)c2C

InChI:
InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3

InChIKey:
XUMBMVFBXHLACL-UHFFFAOYSA-N

DeepSMILES:
Ccc[nH]ccc5cc=O)c9=O)))cc[nH]cc5c9c=O)c=O)c6C

Functional groups:
c=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc2[nH]cc3c4c(=O)c(=O)cc5[nH]cc(c(c1=O)c23)c54

Scaffold Graph/Node level:
OC1CC2NCC3C2C(C1O)C1CNC2CC(O)C(O)C3C21

Scaffold Graph level:
CC1CC2CCC3C2C(C1C)C1CCC2CC(C)C(C)C3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.636

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Chemical structure download