Summary

IMPPAT Phytochemical identifier: IMPHY010655

Phytochemical name: Hosenkoside D

Synonymous chemical names:
hosenkoside d

Chemical structure information

SMILES:
OC[C@@H]([C@@H]1CC[C@]2(CO1)CC[C@@]1([C@@H]([C@H]2O)CCC2[C@@]1(C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C

InChI:
InChI=1S/C42H72O15/c1-21(16-43)23-8-13-42(20-53-23)15-14-40(4)22(35(42)52)6-7-27-38(2)11-10-28(57-37-34(51)32(49)30(47)25(18-45)56-37)39(3,26(38)9-12-41(27,40)5)19-54-36-33(50)31(48)29(46)24(17-44)55-36/h21-37,43-52H,6-20H2,1-5H3/t21-,22+,23-,24+,25+,26?,27?,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1

InChIKey:
AKYWEEHCEBAGNO-UVFFIJTKSA-N

DeepSMILES:
OC[C@@H][C@@H]CC[C@]CO6))CC[C@@][C@@H][C@H]6O))CCC[C@@]6C)CCC[C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))C))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2C(OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1

Scaffold Graph/Node level:
C1CCC(OCC2C(OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1

Scaffold Graph level:
C1CCC(CCC2C(CC3CCCCC3)CCC3C2CCC2C4CCC5(CCCCC5)CC4CCC23)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.384

---

Chemical structure download