Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007965

Phytochemical name: Graminone b

Synonymous chemical names:
graminone b

External chemical identifiers:
CID:CID_10001150, ChEMBL:CHEMBL460859, ChEBI:CHEBI:65979, ZINC:ZINC000040393518

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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)c(c(c1)OC)OC

InChI:
InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1

InChIKey:
JTDVCRMQMDJLOR-OAOYMFHYSA-N

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

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

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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: 1.716

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Chemical structure download