Jatamanin L
PubChem CID: 46211185
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| Compound Synonyms | Jatamanin L, CHEMBL1097608 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | HJTVDWWIPXDJBB-PKIKSRDPSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | Jatamanin L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 228.24 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,2S,3S,5S)-2,3-dihydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carboxylate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.9092127999999997 |
| Inchi | InChI=1S/C11H16O5/c1-6(5-12)7-4-8(13)11(2,15)9(7)10(14)16-3/h5,7-9,13,15H,1,4H2,2-3H3/t7-,8+,9-,11-/m1/s1 |
| Smiles | C[C@]1([C@H](C[C@@H]([C@@H]1C(=O)OC)C(=C)C=O)O)O |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C11H16O5 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients