xanifolia-Y7
PubChem CID: 44560535
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| Compound Synonyms | xanifolia-Y7, CHEMBL500970 |
|---|---|
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2280.0 |
| 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)-7,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C56H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDLZZMIWQVFNSK-SHJOIDNASA-N |
| Fcsp3 | 0.875 |
| Logs | -3.546 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.428 |
| Compound Name | xanifolia-Y7 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1128.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1128.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1129.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.319841400000007 |
| Inchi | InChI=1S/C56H88O23/c1-11-23(3)47(70)72-22-56-28(19-52(6,7)45(44(56)67)79-48(71)24(4)12-2)27-13-14-32-53(8)17-16-29(25(5)26(53)15-18-54(32,9)55(27,10)42(65)43(56)66)73-51-41(78-50-37(63)35(61)33(59)30(20-57)74-50)39(38(64)40(77-51)46(68)69)76-49-36(62)34(60)31(21-58)75-49/h12-13,23,25-26,28-45,49-51,57-67H,11,14-22H2,1-10H3,(H,68,69)/b24-12-/t23?,25-,26-,28-,29-,30+,31-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,49-,50-,51+,53-,54+,55-,56-/m0/s1 |
| Smiles | CCC(C)C(=O)OC[C@@]12[C@@H](CC([C@H]([C@@H]1O)OC(=O)/C(=C\C)/C)(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 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all