Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005046

Phytochemical name: 5-Hydroxy-2-(hydroxymethyl)-7-methoxychromen-4-one

Synonymous chemical names:
Saikochromone A, saikochromone a

External chemical identifiers:
CID:CID_10013795, ZINC:ZINC000000016460, SureChEMBL:SCHEMBL14252989

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(cc2=O)CO

InChI:
InChI=1S/C11H10O5/c1-15-6-2-8(13)11-9(14)3-7(5-12)16-10(11)4-6/h2-4,12-13H,5H2,1H3

InChIKey:
LDNAYBDXSSEORD-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O)))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccccc12

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.495

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Chemical structure download