Summary

IMPPAT Phytochemical identifier: IMPHY000684

Phytochemical name: Graminone A

Synonymous chemical names:
graminone a

External chemical identifiers:
CID:101915994

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Chemical structure information

SMILES:
COc1cc(O)cc(c1)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1cc(O)cc(c1)OC

InChI:
InChI=1S/C20H20O7/c1-24-14-5-10(3-12(21)7-14)18-16-9-26-19(17(16)20(23)27-18)11-4-13(22)8-15(6-11)25-2/h3-8,16-19,21-22H,9H2,1-2H3/t16-,17-,18+,19+/m1/s1

InChIKey:
SVGACAMOKZGTTJ-YRXWBPOGSA-N

DeepSMILES:
COcccO)ccc6)[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccO)ccc6)OC

Functional groups:
COC, COC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12

Scaffold Graph/Node level:
OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids, Lignans

NP Classifier Class: Furofuranoid lignans, Stilbenolignans

NP-Likeness score: 1.431

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Chemical structure download