Bunkankasaponin B
PubChem CID: 70692696
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| Compound Synonyms | Bunkankasaponin B, CHEMBL2058435, DTXSID301349559, 97380-27-3 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2540.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C60H92O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWRZZQBSAZIBEQ-LVBDLZJESA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.105 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.356 |
| Compound Name | Bunkankasaponin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1196.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1196.6 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1197.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.280706400000001 |
| Inchi | InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)76-53(42(71)44(43)81-51(75)27(4)14-2)84-47-48(77-29(6)64)60(25-63)31(21-55(47,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)65)79-54-46(40(69)39(68)45(82-54)49(72)73)83-52-41(70)38(67)37(66)32(23-61)78-52/h13-15,28,31-48,52-54,61-63,65-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,56+,57-,58-,59-,60+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)CO)OC(=O)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all