Uvaribonin
PubChem CID: 24761041
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| Compound Synonyms | Uvaribonin, ((1R,3R)-3,13-dihydroxy-1-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl) acetate, [(1R,3R)-3,13-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate, CHEMBL274745 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R)-3,13-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C39H70O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIODFBOSASJNMO-QLRBQNDPSA-N |
| Fcsp3 | 0.8974358974358975 |
| Logs | -5.973 |
| Rotatable Bond Count | 30.0 |
| Logd | 4.656 |
| Compound Name | Uvaribonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.507 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 667.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.572482200000003 |
| Inchi | InChI=1S/C39H70O8/c1-4-5-6-7-8-9-10-14-17-20-23-35(43)36-26-27-37(47-36)38(46-31(3)40)29-34(42)22-19-16-13-11-12-15-18-21-33(41)25-24-32-28-30(2)45-39(32)44/h28,30,33-38,41-43H,4-27,29H2,1-3H3/t30?,33?,34-,35-,36-,37-,38-/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@@H](CCCCCCCCCC(CCC2=CC(OC2=O)C)O)O)OC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Boniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all