Summary
SMILES: CO[C@H]1[C@H](OC)CO[C@H]([C@@H]1O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2InChI: InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1InChIKey: FCOQWUOWHWHTJP-DZXBDMBVSA-N
DeepSMILES: CO[C@H][C@H]OC))CO[C@H][C@@H]6O))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5
Scaffold Graph/Node/Bond level: O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCCCO1
Scaffold Graph/Node level: OC1OCC2C(OC3CCCCO3)C3CCCCC3C(C3CCC4OCOC4C3)C12
Scaffold Graph level: CC1CCC2C(CC3CCCCC3)C3CCCCC3C(C3CCC4CCCC4C3)C12
Functional groups: CO; COC; c1cOCO1; cC(=O)OC; cOC; cO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Lignan glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Arylnaphthalene and aryltetralin lignans
Synonymous chemical names:cleistanthin, cleistanthin a
External chemical identifiers:CID:44563408; ChEMBL:CHEMBL514923; ChEBI:3737; ZINC:ZINC000004098753; SureChEMBL:SCHEMBL515786
Chemical structure download