Pingbeininoside
PubChem CID: 131458
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| Compound Synonyms | Pingbeininoside, (-)-Pingbeininoside, 131984-90-2, beta-D-Glucopyranoside, (3beta,16beta,25beta)-16,25-dihydroxy-28-methyl-16,28-secosolanid-5-en-3-yl, (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID80927488, 16-Hydroxy-20-(5-hydroxy-1,5-dimethylpiperidin-2-yl)pregn-5-en-3-yl hexopyranoside |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C34H57NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXACCEOTKMZDPQ-YCZVTURLSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.756 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.55 |
| Compound Name | Pingbeininoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 607.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 607.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 607.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.048839800000005 |
| Inchi | InChI=1S/C34H57NO8/c1-18(24-10-11-32(2,41)17-35(24)5)27-25(37)15-23-21-7-6-19-14-20(8-12-33(19,3)22(21)9-13-34(23,27)4)42-31-30(40)29(39)28(38)26(16-36)43-31/h6,18,20-31,36-41H,7-17H2,1-5H3/t18-,20?,21-,22?,23+,24-,25-,26-,27+,28-,29+,30-,31-,32?,33+,34+/m1/s1 |
| Smiles | C[C@H]([C@H]1CCC(CN1C)(C)O)[C@H]2[C@@H](C[C@@H]3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients