Jatamanin M
PubChem CID: 46211186
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| Compound Synonyms | JATAMANIN M, CHEMBL1097609 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,4S)-3-formyl-4-hydroxy-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Is Pains | False |
| Molecular Formula | C12H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJOKUHOJKKOIEW-RYUDHWBXSA-N |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Jatamanin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 254.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 254.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.006624400000000086 |
| Inchi | InChI=1S/C12H14O6/c1-7(4-13)12(17)3-11(18-8(2)16)9(5-14)10(12)6-15/h4,6,11,14,17H,1,3,5H2,2H3/t11-,12-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@](C(=C1CO)C=O)(C(=C)C=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients