Jatamanvaltrate L
PubChem CID: 42638126
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| Compound Synonyms | JATAMANVALTRATE L, ((1S,4aR,6S,7R,7aS)-4a,6-dihydroxy-1-(3-methylbutanoyloxy)spiro(1,5,6,7a-tetrahydrocyclopenta(c)pyran-7,2'-oxirane)-4-yl)methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate, [(1S,4aR,6S,7R,7aS)-4a,6-dihydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate, CHEMBL551501, 1134138-86-5 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| 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)-4a,6-dihydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLGMGWPIAQVIEN-PDQNLLLBSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.35 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.31 |
| Compound Name | Jatamanvaltrate L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2701278000000014 |
| Inchi | InChI=1S/C25H38O10/c1-13(2)7-18(27)34-20(15(5)6)22(29)31-10-16-11-32-23(35-19(28)8-14(3)4)21-24(16,30)9-17(26)25(21)12-33-25/h11,13-15,17,20-21,23,26,30H,7-10,12H2,1-6H3/t17-,20?,21-,23-,24-,25+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@]23CO3)O)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| Nring | 3.0 |
| 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