Floratheasaponin A
PubChem CID: 44566564
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| Compound Synonyms | FLORATHEASAPONIN A, CHEMBL501291, 865855-20-5 |
|---|---|
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(Z)-but-2-enoyl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C58H90O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCWNKKDUUPMSGQ-WCSQLQBOSA-N |
| Fcsp3 | 0.8793103448275862 |
| Logs | -2.823 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.997 |
| Compound Name | Floratheasaponin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1202.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1202.57 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1203.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.628958400000004 |
| Inchi | InChI=1S/C58H90O26/c1-10-11-34(65)80-46-47(77-24(2)61)58(23-60)26(18-53(46,3)4)25-12-13-31-55(7)16-15-33(54(5,6)30(55)14-17-56(31,8)57(25,9)19-32(58)64)79-52-45(84-50-40(71)38(69)37(68)29(20-59)78-50)42(41(72)43(82-52)48(73)74)81-51-44(36(67)28(63)22-76-51)83-49-39(70)35(66)27(62)21-75-49/h10-12,26-33,35-47,49-52,59-60,62-64,66-72H,13-23H2,1-9H3,(H,73,74)/b11-10-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1 |
| Smiles | C/C=C\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)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@@H]2CC1(C)C)C)O)CO)OC(=O)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