Yadanziolide U
PubChem CID: 56833963
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| Compound Synonyms | Yadanziolide U, CHEBI:68929, CHEMBL1923103, DTXSID001117189, Q27137284, (1beta,11beta,12alpha,15beta)-1,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-yl beta-D-glucopyranoside, 1346764-99-5 |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,2S,3S,7S,9R,12R,13S,14S,15R,16R,17S)-3,12,15,16-tetrahydroxy-2,6,17-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Is Pains | False |
| Molecular Formula | C26H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVWPYBHSCXLTPN-VYEXMLHNSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -1.867 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.627 |
| Compound Name | Yadanziolide U |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.231 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 558.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3192774000000012 |
| Inchi | InChI=1S/C26H38O13/c1-8-4-11(28)22(35)25(2)10(8)5-13-26(3)14(17(31)23(36)39-13)9(15(29)19(33)21(25)26)7-37-24-20(34)18(32)16(30)12(6-27)38-24/h4,9-10,12-22,24,27,29-35H,5-7H2,1-3H3/t9-,10+,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,24-,25+,26+/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]([C@@H]([C@@H]([C@@H]4[C@H](C(=O)O3)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients