Summary

IMPPAT Phytochemical identifier: IMPHY012609

Phytochemical name: Anodendroside A

Synonymous chemical names:
anodendroside a

External chemical identifiers:
CID:544139

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Chemical structure information

SMILES:
O=C1OCC(=C1)C1=CCC2(C1(C)C(=O)C(O)C1C32OC3CC2C1(C)CCC(C2)OC1OC(C)C2C(C1=O)OCO2)O

InChI:
InChI=1S/C30H36O11/c1-13-22-23(38-12-37-22)20(32)26(39-13)40-16-4-6-27(2)15(9-16)10-18-30(41-18)24(27)21(33)25(34)28(3)17(5-7-29(28,30)35)14-8-19(31)36-11-14/h5,8,13,15-16,18,21-24,26,33,35H,4,6-7,9-12H2,1-3H3

InChIKey:
FZTFTQQEDWRXFP-UHFFFAOYSA-N

DeepSMILES:
O=COCC=C5)C=CCCC5C)C=O)CO)CC6OC3CCC7C)CCCC6)OCOCC)CCC6=O))OCO5))))))))))))))))))))))O

Functional groups:
C1COCO1, CC(C)=O, CC1OC1(C)C, CC=C(C)C1=CC(=O)OC1, CO, COC(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2=CCC3C2C(=O)CC2C4CCC(OC5OCC6OCOC6C5=O)CC4CC4OC432)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5OCC6OCOC6C5O)CC4CC4OC423)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCC6CCCC6C5C)CC4CC4CC423)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP-Likeness score: 3.059

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Chemical structure download