Summary

IMPPAT Phytochemical identifier: IMPHY014663

Phytochemical name: 2-(1-Hydroxyethyl)-2-acetyl-naphtho[2,3-b]furan-4,9-dione

Synonymous chemical names:
2-(1-hydroxyethyl)-2-acetyl-naphtho(2,3-b)furan-4,9-dione

External chemical identifiers:
CID:129882944

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Chemical structure information

SMILES:
O=C1C2=C(CC(O2)(C(O)C)C(=O)C)C(=O)c2c1cccc2

InChI:
InChI=1S/C16H14O5/c1-8(17)16(9(2)18)7-12-13(19)10-5-3-4-6-11(10)14(20)15(12)21-16/h3-6,8,17H,7H2,1-2H3

InChIKey:
MVQMLPMOPCZXBH-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCO5)CO)C))C=O)C))))C=O)cc6cccc6

Functional groups:
CC(C)=O, CO, O=C1ccC(=O)C2=C1CCO2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(OCC2)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2OCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.25

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Chemical structure download