Jatamanvaltrate J
PubChem CID: 42638125
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| Compound Synonyms | JATAMANVALTRATE J, ((1S,6S,7R,7aS)-4-(acetyloxymethyl)-6,7-dihydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta(c)pyran-7-yl)methyl 3-methylbutanoate, [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6,7-dihydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate, JATAMANVALTRic acid J, CHEMBL560617, 1134138-80-9 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6,7-dihydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEAZFPVJNXNHSX-KVJIRVJXSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.643 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.79 |
| Compound Name | Jatamanvaltrate J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.264131800000002 |
| Inchi | InChI=1S/C22H32O9/c1-12(2)6-18(25)30-11-22(27)17(24)8-16-15(9-28-14(5)23)10-29-21(20(16)22)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,24,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 |
| Smiles | CC(C)CC(=O)OC[C@]1([C@H](C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C)O)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