Summary

IMPPAT Phytochemical identifier: IMPHY007387

Phytochemical name: Withanoside VI

Synonymous chemical names:
withanoside vi

External chemical identifiers:
CID:91827019, ZINC:ZINC000255234858, FDASRS:25Q6Y8Y108, SureChEMBL:SCHEMBL16365857

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3C[C@H](O)[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5CC[C@@H]4[C@]([C@H]4CC(=C(C(=O)O4)C)C)(O)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C40H62O15/c1-17-12-28(55-35(49)18(17)2)40(5,50)26-9-8-22-21-7-6-19-13-20(14-27(42)39(19,4)23(21)10-11-38(22,26)3)52-37-34(48)32(46)30(44)25(54-37)16-51-36-33(47)31(45)29(43)24(15-41)53-36/h6,20-34,36-37,41-48,50H,7-16H2,1-5H3/t20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,36-,37-,38+,39+,40-/m1/s1

InChIKey:
MKCYAASFWFGIJK-BWBMWEGTSA-N

DeepSMILES:
OC[C@H]O[C@@H]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))C))C))))O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4=CCC23)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC32)C1

---

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: 2.674

---

Chemical structure download