Summary

IMPPAT Phytochemical identifier: IMPHY010581

Phytochemical name: Oxylin

Synonymous chemical names:
3-epi-uzarigenin-3-o-β-d-cymaropyranosyl-(1→4)-o-β-d-thevetopyranosyl-(1→4)-o-β-d-cynaropyranosyl-(1→4)-o-β-d-digitoxopyranoside (oxyline), oxyline

External chemical identifiers:
CID:101594608, ZINC:ZINC000255236253

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Chemical structure information

SMILES:
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@@H]2CC[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@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C

InChI:
InChI=1S/C50H80O17/c1-24-41(53)35(56-7)21-39(60-24)66-45-27(4)63-47(42(54)46(45)58-9)67-44-26(3)62-40(22-36(44)57-8)65-43-25(2)61-38(20-34(43)51)64-30-12-15-48(5)29(19-30)10-11-33-32(48)13-16-49(6)31(14-17-50(33,49)55)28-18-37(52)59-23-28/h18,24-27,29-36,38-47,51,53-55H,10-17,19-23H2,1-9H3/t24-,25-,26-,27-,29+,30-,31-,32+,33-,34+,35+,36+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+/m1/s1

InChIKey:
MQKNLRFUHOJEGN-HZPKJJFLSA-N

DeepSMILES:
CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@@H]CC[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@@H]O[C@H]C)[C@H][C@@H][C@H]6O))OC)))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)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: 2.155

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Chemical structure download