Yadanziolide V
PubChem CID: 70698075
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| Compound Synonyms | Yadanziolide V, CHEBI:68930, Q27137285, rel-(3R,3aS,4S,5R,6R,6aR,7S,8aR,8bS)-3,5,6-trihydroxy-4-(hydroxymethyl)-7,8b-dimethyl-7-[(2R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]decahydro-2H-cyclopenta[ij]isochromen-2-one |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4R,7R,8S,9S,10R,11R,12S)-7,10,11-trihydroxy-9-(hydroxymethyl)-2,12-dimethyl-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C19H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEIWLRBHCNVSAV-PLDZXSBHSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Yadanziolide V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.163 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 382.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0096358000000007 |
| Inchi | InChI=1S/C19H26O8/c1-7-4-10(21)27-16(7)18(2)5-9-19(3)11(13(23)17(25)26-9)8(6-20)12(22)14(24)15(18)19/h4,8-9,11-16,20,22-24H,5-6H2,1-3H3/t8-,9-,11-,12-,13-,14+,15-,16+,18+,19+/m1/s1 |
| Smiles | CC1=CC(=O)O[C@@H]1[C@]2(C[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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients