Jatamanin J
PubChem CID: 46211183
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| Compound Synonyms | JATAMANIN J, CHEMBL1095564, (1S,2S,4S,5R)-5-(hydroxymethyl)-4-(3-hydroxyprop-1-en-2-yl)-1-methylcyclopentane-1,2-diol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4S,5R)-5-(hydroxymethyl)-4-(3-hydroxyprop-1-en-2-yl)-1-methylcyclopentane-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C10H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHKYTTFZXBSTEE-KATARQTJSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Jatamanin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 202.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 202.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.70695 |
| Inchi | InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3/t7-,8+,9+,10+/m1/s1 |
| Smiles | C[C@]1([C@H](C[C@@H]([C@@H]1CO)C(=C)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients