IMPPAT Phytochemical information: 
Hongheloside C

Summary

IMPPAT Phytochemical identifier: IMPHY011309

Phytochemical name: Hongheloside C

Synonymous chemical names:
hongheloside c

External chemical identifiers:
CID:71301114
Chemical structure information

SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21-,22+,23+,24-,25+,26?,27-,29+,30?,31-,32+,33-,34-,35+,36+,37-,38+/m1/s1

InChIKey:
ITYAEKHTQKSNBZ-URSVUZJLSA-N

DeepSMILES:
CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CCC5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C

Functional groups:
CC1=CC(=O)OC1, CO, COC, COC(C)=O, CO[C@@H](C)OC, C[C@H](OC)OC
Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)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: Cardenolides

NP-Likeness score: 2.959


Chemical structure download