Summary

IMPPAT Phytochemical identifier: IMPHY014357

Phytochemical name: 3beta-(6-deoxy-3-O-methyl-alpha-L-talopyranosyloxy)-1beta,14-dihydroxy-5beta-card-20(22)-enolide

Synonymous chemical names:
acovenoside a

External chemical identifiers:
CID:20055381, ChEMBL:CHEMBL3391850, ChEBI:71022, ZINC:ZINC000087530439, SureChEMBL:SCHEMBL1152589

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Chemical structure information

SMILES:
CO[C@H]1[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1O)C

InChI:
InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20-,21+,22+,24+,25+,26+,27-,28+,29-,30-/m0/s1

InChIKey:
DKYDBQQIQAPGMH-XGOVAQEESA-N

DeepSMILES:
CO[C@H][C@@H]O)[C@H]O[C@H]C[C@@H]O)[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@H]6O))C

Functional groups:
CC1=CC(=O)OC1, CO, COC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.095

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Chemical structure download