Desacyl-Theasaponin E
PubChem CID: 10843814
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| Compound Synonyms | desacyl-theasaponin E, CHEMBL527059 |
|---|---|
| Topological Polar Surface Area | 411.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9,10-trihydroxy-8a-(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]-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 | -2.7 |
| Molecular Formula | C52H82O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHAHWTZZBKQAGE-FJCFLFMWSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.404 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.141 |
| Compound Name | Desacyl-Theasaponin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1106.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1106.51 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1107.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.199058599999999 |
| Inchi | InChI=1S/C52H82O25/c1-47(2)13-21-20-7-8-26-48(3)11-10-28(49(4,18-54)25(48)9-12-50(26,5)51(20,6)14-27(58)52(21,19-55)41(67)40(47)66)73-46-39(77-44-34(64)32(62)31(61)24(15-53)72-44)36(35(65)37(75-46)42(68)69)74-45-38(30(60)23(57)17-71-45)76-43-33(63)29(59)22(56)16-70-43/h7,18,21-41,43-46,53,55-67H,8-17,19H2,1-6H3,(H,68,69)/t21-,22+,23-,24+,25?,26+,27+,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,43-,44-,45-,46+,48-,49-,50+,51+,52-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(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 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all