Summary

IMPPAT Phytochemical identifier: IMPHY006370

Phytochemical name: Fuscin

Synonymous chemical names:
defuscin

External chemical identifiers:
CID:54682467, ChEMBL:CHEMBL512035, FDASRS:0J373729M0, SureChEMBL:SCHEMBL2134460, MolPort-046-856-938

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Chemical structure information

SMILES:
O=C1OC(C)C2=C(O)C(=O)C3=C(C2=C1)CCC(O3)(C)C

InChI:
InChI=1S/C15H16O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h6-7,17H,4-5H2,1-3H3

InChIKey:
OSJKAGRXDVEZQO-UHFFFAOYSA-N

DeepSMILES:
O=COCC)C=CO)C=O)C=CC6=C%10))CCCO6)C)C

Functional groups:
COC1=C(C)C2=CC(=O)OCC2=C(O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=CC(=O)C3=C2CCCO3)CO1

Scaffold Graph/Node level:
OC1CC2C(CO1)CC(O)C1OCCCC21

Scaffold Graph level:
CC1CCC2CC(C)C3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 2.636

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Chemical structure download