Jatamanin K
PubChem CID: 46211184
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| Compound Synonyms | JATAMANIN K, CHEMBL1097607 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3aR,6aR)-6a-(hydroxymethyl)-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6-yl]methanol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Is Pains | False |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBWYIXZIEIPGJL-ZJUUUORDSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Jatamanin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.018757799999999603 |
| Inchi | InChI=1S/C10H14O3/c1-7-5-13-10(6-12)8(4-11)2-3-9(7)10/h2,9,11-12H,1,3-6H2/t9-,10+/m1/s1 |
| Smiles | C=C1CO[C@@]2([C@@H]1CC=C2CO)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients