Summary

IMPPAT Phytochemical identifier: IMPHY014068

Phytochemical name: Methylnissolin

Synonymous chemical names:
10-methoxymedicarpin

External chemical identifiers:
CID:5319733, ChEBI:174866, SureChEMBL:SCHEMBL4779879

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Chemical structure information

SMILES:
COc1ccc2c(c1OC)OC1C2COc2c1ccc(c2)O

InChI:
InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3

InChIKey:
UOVGCLXUTLXAEC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OCC5COcc6cccc6)O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3ccccc3OCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CCCCC3OCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.15

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Chemical structure download