Summary
IMPPAT Phytochemical identifier: IMPHY014535
Phytochemical name: Volubiloside B
Synonymous chemical names:volubiloside b [drevogenin d-3-o-beta-d-glucopyranosyl(1->4)-6-deoxy-3-o-methyl-beta-d-allopyranosyl(1->4)-beta-d-cymaropyranosyl(1->4)-beta-d-digitoxopyranoside
External chemical identifiers:CID:101210566
Chemical structure information
SMILES:
CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](O)C(O)[C@]3([C@]4(O)CC[C@@H]3[C@H](O)C)C)C2)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CInChI:
InChI=1S/C47H78O19/c1-19(49)25-12-14-47(57)26-10-9-24-15-23(11-13-45(24,5)32(26)34(52)42(56)46(25,47)6)28-16-27(50)38(20(2)60-28)64-31-17-29(58-7)39(21(3)61-31)65-44-37(55)41(59-8)40(22(4)62-44)66-43-36(54)35(53)33(51)30(18-48)63-43/h9,19-23,25-44,48-57H,10-18H2,1-8H3/t19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42?,43+,44+,45+,46+,47+/m1/s1InChIKey:
DKXQXUQDJGQHHJ-DUVPSXHYSA-NDeepSMILES:
CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)CO)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C))))))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))CFunctional groups:
CC=C(C)C, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2CC(C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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: 2.438
Chemical structure download
