Theasaponins A1
PubChem CID: 44566250
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| Compound Synonyms | theasaponins A1, CHEMBL500497 |
|---|---|
| Topological Polar Surface Area | 421.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8R,8aR,9R,10R,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C57H90O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNXBQYNJZAKHRO-ASBVHYEOSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -2.413 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.188 |
| Compound Name | Theasaponins A1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1190.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1190.57 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1191.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.725890200000003 |
| Inchi | InChI=1S/C57H90O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,25-45,48-51,58-71H,11-22H2,1-8H3,(H,72,73)/b23-9-/t25?,26-,27+,28-,29?,30?,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45+,48+,49-,50+,51-,53+,54+,55-,56-,57+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all