Assamsaponins A
PubChem CID: 44566253
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| Compound Synonyms | assamsaponins A, CHEMBL506747 |
|---|---|
| Topological Polar Surface Area | 397.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9S,14bR)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(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 | 0.2 |
| Molecular Formula | C57H88O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHYNEDICVBVDKF-PDZRTEKISA-N |
| Fcsp3 | 0.8771929824561403 |
| Logs | -2.745 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.379 |
| Compound Name | Assamsaponins A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1172.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1172.56 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1173.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.256797200000001 |
| Inchi | InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26?,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]1CC(CC2[C@]1([C@@H](C[C@@]3(C2=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C=O)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)C)O)CO)(C)C |
| 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