Summary

IMPPAT Phytochemical identifier: IMPHY000677

Phytochemical name: Methylophiopogonone A

Synonymous chemical names:
methylophiopogonone a

External chemical identifiers:
CID:10065830, ChEBI:81115, ZINC:ZINC000013481896, SureChEMBL:SCHEMBL6664163, MolPort-039-339-075

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Chemical structure information

SMILES:
Cc1c(O)c(C)c2c(c1O)c(=O)c(co2)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3

InChIKey:
AUTZLTCWRDPAPV-UHFFFAOYSA-N

DeepSMILES:
CccO)cC)ccc6O))c=O)cco6))Ccccccc6)OCO5

Functional groups:
c1cOCO1, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(Cc2ccc3c(c2)OCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(CC2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCC3CCCC3C2)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Homoisoflavonoids

ClassyFire Subclass: Homoisoflavones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.182

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Chemical structure download