Jatamanin B
PubChem CID: 46886736
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| Compound Synonyms | JATAMANIN B, CHEMBL1096295 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGWXCNUGXLABMC-GKVHRYEBSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Jatamanin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8674523999999999 |
| Inchi | InChI=1S/C10H12O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-7,9,11H,1,3H2,2H3/t5-,6+,7-,9+,10-/m1/s1 |
| Smiles | C[C@@]12[C@H](C[C@H]3[C@@H]1C(=O)O[C@H](C3=C)O2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients