Bunkankasaponin A
PubChem CID: 70692695
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| Compound Synonyms | Bunkankasaponin A, CHEMBL2058434 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2400.0 |
| 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-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8-hydroxy-4,8a-bis(hydroxymethyl)-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 | 2.3 |
| Molecular Formula | C57H88O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKSVHDHHMVUZCB-AMINRDCGSA-N |
| Fcsp3 | 0.8596491228070176 |
| Logs | -3.023 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.116 |
| Compound Name | Bunkankasaponin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1156.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1156.57 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1157.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.342303400000002 |
| Inchi | InChI=1S/C57H88O24/c1-12-24(2)48(72)78-42-40(69)50(73-25(3)41(42)74-26(4)61)81-45-46(75-27(5)62)57(23-60)29(19-52(45,6)7)28-13-14-32-53(8)17-16-34(54(9,22-59)31(53)15-18-55(32,10)56(28,11)20-33(57)63)77-51-44(38(67)37(66)43(79-51)47(70)71)80-49-39(68)36(65)35(64)30(21-58)76-49/h12-13,25,29-46,49-51,58-60,63-69H,14-23H2,1-11H3,(H,70,71)/b24-12-/t25-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45+,46+,49+,50+,51-,53+,54-,55-,56-,57+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1OC(=O)C)C)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)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorbaria Sorbifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all