Jatamanvaltrate M
PubChem CID: 42640644
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| Compound Synonyms | JATAMANVALTRATE M, ((1S,4aR,6S,7R,7aS)-6-acetyloxy-4-(ethoxymethyl)-4a-hydroxyspiro(1,5,6,7a-tetrahydrocyclopenta(c)pyran-7,2'-oxirane)-1-yl) 3-methylbutanoate, [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4-(ethoxymethyl)-4a-hydroxyspiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate, JATAMANVALTRic acid m, CHEMBL563802, 1134138-89-8 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| 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-4-(ethoxymethyl)-4a-hydroxyspiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C19H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXMXOBXOPPGJHP-XFUTXVRSSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -4.014 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.489 |
| Compound Name | Jatamanvaltrate M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7869350000000008 |
| Inchi | InChI=1S/C19H28O8/c1-5-23-8-13-9-24-17(27-15(21)6-11(2)3)16-18(13,22)7-14(26-12(4)20)19(16)10-25-19/h9,11,14,16-17,22H,5-8,10H2,1-4H3/t14-,16-,17-,18-,19+/m0/s1 |
| Smiles | CCOCC1=CO[C@H]([C@H]2[C@@]1(C[C@@H]([C@]23CO3)OC(=O)C)O)OC(=O)CC(C)C |
| 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