Summary

IMPPAT Phytochemical identifier: IMPHY009232

Phytochemical name: Sarmethoside

Synonymous chemical names:
sarmethoside

External chemical identifiers:
CID:101233455, ZINC:ZINC000255264463

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Chemical structure information

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

InChI:
InChI=1S/C30H46O10/c1-28-8-6-17(39-27-25(35)26(37-3)24(34)21(13-31)40-27)11-16(28)4-5-19-23(28)20(32)12-29(2)18(7-9-30(19,29)36)15-10-22(33)38-14-15/h10,16-21,23-27,31-32,34-36H,4-9,11-14H2,1-3H3/t16-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28+,29-,30+/m1/s1

InChIKey:
SGTRFSTXRZASHO-QHZXNDOASA-N

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

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: 3.174

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Chemical structure download