Summary

IMPPAT Phytochemical identifier: IMPHY010647

Phytochemical name: Gummadiol

Synonymous chemical names:
gummadiol

Chemical structure information

SMILES:
O[C@@H]1O[C@@H]([C@@]2([C@H]1[C@H](OC2)c1ccc2c(c1)OCO2)O)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O8/c21-19-16-17(10-1-3-12-14(5-10)26-8-24-12)23-7-20(16,22)18(28-19)11-2-4-13-15(6-11)27-9-25-13/h1-6,16-19,21-22H,7-9H2/t16-,17+,18+,19+,20+/m0/s1

InChIKey:
KCQXLVHWDSFFDF-OMQSBVIBSA-N

DeepSMILES:
O[C@@H]O[C@@H][C@@][C@H]5[C@H]OC5))cccccc6)OCO5))))))))))O))cccccc6)OCO5

Functional groups:
CO, COC, CO[C@H](C)O, c1cOCO1

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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: 1.259

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Chemical structure download