Summary

IMPPAT Phytochemical identifier: IMPHY010668

Phytochemical name: Dregeoside H

Synonymous chemical names:
dregeoside h

Chemical structure information

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

InChI:
InChI=1S/C41H68O16/c1-18(42)24-11-14-41(49)39(24,6)36(47)31(46)35-38(5)12-10-23(15-22(38)9-13-40(35,41)48)55-27-16-25(43)32(20(3)52-27)56-28-17-26(50-7)33(21(4)53-28)57-37-30(45)34(51-8)29(44)19(2)54-37/h9,18-21,23-37,42-49H,10-17H2,1-8H3/t18-,19-,20-,21-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1

InChIKey:
ZLCOUTDCLMMRAX-BRLMNXOKSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.519

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Chemical structure download