Summary
IMPPAT Phytochemical identifier: IMPHY000636
Phytochemical name: Graminone B
Synonymous chemical names:graminone b, neocurdione
External chemical identifiers:CID:10001150, ChEMBL:CHEMBL460859, ChEBI:65979, ZINC:ZINC000040393518
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)OCInChI:
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/s1InChIKey:
JTDVCRMQMDJLOR-OAOYMFHYSA-NDeepSMILES:
COcccO)ccc6)[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccO)ccc6)OC)))OCFunctional groups:
COC, COC(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12Scaffold Graph/Node level:
OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12Scaffold Graph level:
CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire 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
Chemical structure download
