valeriotetrate A
PubChem CID: 45271351
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| Compound Synonyms | valeriotetrate A, CHEMBL556744 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| 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)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C37H58O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEOWJLHAENRYDE-LDWOCZHXSA-N |
| Fcsp3 | 0.7837837837837838 |
| Logs | -5.071 |
| Rotatable Bond Count | 24.0 |
| Logd | 3.042 |
| Compound Name | valeriotetrate A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.378 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 742.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.759707199999999 |
| Inchi | InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30?,31?,32-,35-,36-,37+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC(=O)C(C(C)C)OC(=O)CC(C)C)O)OC(=O)C)(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