Yadanziolide T
PubChem CID: 56833962
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| Compound Synonyms | Yadanziolide T, CHEBI:68928, Rel-Yadanziolide T, CHEMBL1923102, DTXSID101098677, Q27137283, rel-(1beta,11beta,12alpha,15beta)-1,11,12,15,21-pentahydroxypicras-3-ene-2,16-dione, (1R,2R,3S,3aS,4R,6aR,7aS,11S,11aS,11bR,11cS)-1,2,3,3a,4,6a,7,7a,11,11a,11b,11c-Dodecahydro-1,2,4,11-tetrahydroxy-3-(hydroxymethyl)-8,11a,11c-trimethylphenanthro[10,1-bc]pyran-5,10-dione, 1346764-96-2 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,3S,7S,9R,12R,13S,14S,15R,16R,17S)-3,12,15,16-tetrahydroxy-14-(hydroxymethyl)-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C20H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFJYIZMCHVBLPP-YREBFMARSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.979 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.08 |
| Compound Name | Yadanziolide T |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.866503200000001 |
| Inchi | InChI=1S/C20H28O8/c1-7-4-10(22)17(26)19(2)9(7)5-11-20(3)12(14(24)18(27)28-11)8(6-21)13(23)15(25)16(19)20/h4,8-9,11-17,21,23-26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15+,16-,17-,19+,20+/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)O)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients