Desacetyluvaricin
PubChem CID: 127149
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| Compound Synonyms | Desacetyluvaricin, BULLANIN, 98767-45-4, CHEMBL145449, (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, SCHEMBL11961385, DTXSID10913091, BDBM50094725, 2(5H)-Puranone, 3-(13-hydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-, 3-{13-Hydroxy-13-[5''-(1-hydroxy-undecyl)-octahydro-[2,2'']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one(Desacetyluvaricin), 3-{13-Hydroxy-13-[5'-(1-hydroxyundecyl)[2,2'-bioxolan]-5-yl]tridecyl}-5-methylfuran-2(5H)-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P52505, n.a. |
| Iupac Name | (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.2 |
| Molecular Formula | C37H66O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URLVCROWVOSNPT-HJPPHTJLSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -6.849 |
| Rotatable Bond Count | 25.0 |
| Logd | 5.333 |
| Compound Name | Desacetyluvaricin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 606.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.027859800000005 |
| Inchi | InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all