Jatamanin C
PubChem CID: 46886737
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| Compound Synonyms | JATAMANIN C, CHEMBL1096296 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,4S,6S,7R)-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULRBKGCIGBUVLG-MBGOZMDMSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Jatamanin C |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9382577999999999 |
| Inchi | InChI=1S/C10H14O3/c1-5-6-3-8(11)10(2)7(6)4-12-9(5)13-10/h6-9,11H,1,3-4H2,2H3/t6-,7+,8+,9+,10+/m1/s1 |
| Smiles | C[C@@]12[C@H](C[C@H]3[C@@H]1CO[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