Summary

IMPPAT Phytochemical identifier: IMPHY000292

Phytochemical name: Withanoside XI

Synonymous chemical names:
withanoside xis

External chemical identifiers:
CID:10952344, ZINC:ZINC000095919409

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@]([C@H]3CC(=C(C(=O)O3)CO)C)(O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H52O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,18-19,21-29,31,35-40,42H,6-15H2,1-4H3/t18-,19+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1

InChIKey:
PPVGSQLWWLPFCH-MESVUKEDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@][C@H]CC=CC=O)O6))CO)))C))))O)C))))))C))))))))C6))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=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)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: Ergostane steroids

NP-Likeness score: 3.171

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Chemical structure download