Summary

IMPPAT Phytochemical identifier: IMPHY002185

Phytochemical name: Hemidescine

Synonymous chemical names:
hemidescine

External chemical identifiers:
CID:101664025, ZINC:ZINC000255271167

---

Chemical structure information

SMILES:
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@@H](OC(=O)C)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)C

InChI:
InChI=1S/C36H58O10/c1-19(42-22(4)37)25-12-15-36(40)27-9-8-23-16-24(10-13-34(23,5)26(27)11-14-35(25,36)6)45-31-18-29(41-7)33(21(3)44-31)46-30-17-28(38)32(39)20(2)43-30/h8,19-21,24-33,38-40H,9-18H2,1-7H3/t19-,20+,21+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-/m0/s1

InChIKey:
UDLLMCYFERZZOM-INPBMJQFSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1

---

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: 2.629

---

Chemical structure download