Summary

IMPPAT Phytochemical identifier: IMPHY000422

Phytochemical name: Withanoside X

Synonymous chemical names:
withanoside x

External chemical identifiers:
CID:101168807, ZINC:ZINC000255226356

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC=C3[C@]2(C)[C@@H](O)C[C@@H](C3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)16-51-37-34(48)32(46)30(44)27(14-41)54-37)18(2)23-7-8-24-21-6-5-19-12-20(52-38-35(49)33(47)31(45)28(15-42)55-38)13-29(43)40(19,4)25(21)9-10-39(23,24)3/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1

InChIKey:
LIUXGMCZRMPQQZ-IFUSOADVSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)[C@@H]O)C[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=C(C)C(=O)OCC1, CC=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)CC=C1COC1CCCCO1

Scaffold Graph/Node level:
OC1OC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CCC1COC1CCCCO1

Scaffold Graph level:
CC1CC(CC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CCC1CCC1CCCCC1

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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: Ergostane steroids

NP-Likeness score: 2.479

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Chemical structure download