Summary
IMPPAT Phytochemical identifier: IMPHY009480
Phytochemical name: Curculigoside B
Synonymous chemical names:curculigoside b
External chemical identifiers:CID:132567, ChEMBL:CHEMBL403237, MolPort-046-790-366
Chemical structure information
SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(O)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)OInChI:
InChI=1S/C21H24O11/c1-29-14-4-2-3-12(24)16(14)20(28)30-9-10-7-11(23)5-6-13(10)31-21-19(27)18(26)17(25)15(8-22)32-21/h2-7,15,17-19,21-27H,8-9H2,1H3/t15-,17-,18+,19-,21-/m1/s1InChIKey:
DIZYHORWVKHYCQ-PEVLUNPASA-NDeepSMILES:
OC[C@H]O[C@@H]Occcccc6COC=O)ccO)cccc6OC)))))))))))))O))))))[C@@H][C@H][C@@H]6O))O))OFunctional groups:
CO, cC(=O)OC, cO, cOC, cO[C@@H](C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1Scaffold Graph/Node level:
OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1Scaffold Graph level:
CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Simple phenolic acids
NP-Likeness score: 1.282
Chemical structure download
