Summary

IMPPAT Phytochemical identifier: IMPHY001190

Phytochemical name: Wilfoside C3N

Synonymous chemical names:
wilfoside c3n, wilfoside c₃n

External chemical identifiers:
CID:102029162

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Chemical structure information

SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C(/C(C)C)C)[C@]3([C@@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)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

InChI:
InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29+,32+,33+,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49+/m1/s1

InChIKey:
YLHXSKZGPASTOD-BBMCDEHVSA-N

DeepSMILES:
CO[C@H]C[C@H]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))))))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

Functional groups:
C/C(C)=C/C(=O)OC, CC(C)=O, CC=C(C)C, CO, COC, 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(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)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: 2.26

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Chemical structure download