Summary

IMPPAT Phytochemical identifier: IMPHY014376

Phytochemical name: Wilfoside C1G

Synonymous chemical names:
wilfoside c1g

External chemical identifiers:
CID:21725018, SureChEMBL:SCHEMBL16656571

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Chemical structure information

SMILES:
CO[C@H]1C[C@@H](O[C@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C

InChI:
InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3/b30-21+/t31-,32+,33-,34+,37+,38+,39+,40+,41-,42-,43-,44-,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59-,60-,61+,62-/m1/s1

InChIKey:
SVKCWFDZGPCWRM-YFJFQJJDSA-N

DeepSMILES:
CO[C@H]C[C@@H]O[C@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@@H]OC))[C@H][C@@H]O6)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/CC)C))C)))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C9CCCC9CCC78)C6)OC5)OC4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C9CCCC9CCC78)C6)CC5)CC4)CC3)CC2)CC1

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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 Classifier Class: Pregnane steroids

NP-Likeness score: 1.937

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Chemical structure download