Summary

IMPPAT Phytochemical identifier: IMPHY014962

Phytochemical name: Justisolin

Synonymous chemical names:
justisolin

External chemical identifiers:
CID:9799500, SureChEMBL:SCHEMBL10752159

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Chemical structure information

SMILES:
Oc1cc2OCOc2cc1C1OCC2C1COC2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2

InChIKey:
KQRXQIPRDKVZPW-UHFFFAOYSA-N

DeepSMILES:
OcccOCOc5cc9COCCC5COC5cccccc6)OCO5

Functional groups:
COC, c1cOCO1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2

Scaffold Graph/Node level:
C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1

Scaffold Graph level:
C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.21

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Chemical structure download