Yibeinoside B
PubChem CID: 192465
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| Compound Synonyms | Yibeinoside B, 150134-44-4, CHEMBL4129894, (1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one, Cevan-6-one, 3-(beta-D-glucopyranosyloxy)-, (3beta,5alpha,17beta,22beta)-, 6-Oxocevan-3-yl hexopyranoside, DTXSID60933880, BDBM50270726, AKOS040750432, YibeinosideASinpeinine-3-O-b-glucoside, YibeinosideASinpeinine-3-O-I2-glucoside, TS-08670, (1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-azahexacyclo[12.11.0.0(2),(1)(1).0?,?.0(1)?,(2)?.0(1)?,(2)(3)]pentacosan-17-one |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C33H53NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSSXNTZKMOAXRA-MXXYQIINSA-N |
| Fcsp3 | 0.9696969696969696 |
| Logs | -2.239 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.648 |
| Compound Name | Yibeinoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 575.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 575.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5239794 |
| Inchi | InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,26-,28+,29+,30-,31+,32+,33+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients