Jatamanin I
PubChem CID: 46211042
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| Compound Synonyms | JATAMANIN I, CHEMBL1097606 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NGJFTIGDSFYTPY-CIIYBCSUSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | Jatamanin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 228.24 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,5S,7R,8S,11S)-5-hydroxy-11-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.0505127999999997 |
| Inchi | InChI=1S/C11H16O5/c1-11-7(12)3-5-6(4-15-11)10(14-2)16-9(13)8(5)11/h5-8,10,12H,3-4H2,1-2H3/t5-,6+,7+,8-,10+,11-/m1/s1 |
| Smiles | C[C@@]12[C@H](C[C@H]3[C@@H]1C(=O)O[C@@H]([C@H]3CO2)OC)O |
| Xlogp | -0.2 |
| 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