valeriotriate B
PubChem CID: 45267116
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| Compound Synonyms | valeriotriate B, CHEMBL560445 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aR,6S,7R,7aS)-7-(acetyloxymethyl)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C27H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUDMVJVLHCEECS-KZYULCMASA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.189 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.824 |
| Compound Name | valeriotriate B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1798502000000015 |
| Inchi | InChI=1S/C27H42O12/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(29)27(23,34)13-37-17(7)28/h12,14-16,19,22-23,25,29,33-34H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC(=O)C)O)O)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all