Xanifolia-Y0
PubChem CID: 44560532
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| Compound Synonyms | Xanifolia-Y0, CHEMBL500264 |
|---|---|
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-9-(2-methylpropanoyloxy)-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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 | C55H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQGCJSVCEJXKJA-JDJXESOBSA-N |
| Fcsp3 | 0.8727272727272727 |
| Logs | -3.414 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.125 |
| Compound Name | Xanifolia-Y0 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1114.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1114.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1115.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.4248740000000035 |
| Inchi | InChI=1S/C55H86O23/c1-11-23(4)47(70)77-43-44(78-46(69)22(2)3)55(21-58)27(18-51(43,6)7)26-12-13-31-52(8)16-15-28(24(5)25(52)14-17-53(31,9)54(26,10)41(65)42(55)66)71-50-40(76-49-36(63)34(61)32(59)29(19-56)72-49)38(37(64)39(75-50)45(67)68)74-48-35(62)33(60)30(20-57)73-48/h11-12,22,24-25,27-44,48-50,56-66H,13-21H2,1-10H3,(H,67,68)/b23-11-/t24-,25-,27-,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,48-,49-,50+,52-,53+,54-,55-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@H]([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)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](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C(C)C |
| 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