Tamaulipin A
PubChem CID: 5281502
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| Compound Synonyms | Tamaulipin A, CHEMBL505577, DTXSID201109259, 19888-11-0, (3aS,6E,8S,10E,11aR)-3a,4,5,8,9,11a-Hexahydro-8-hydroxy-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDAPCCXIJOBGFV-LZQGXPBISA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.187 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.45 |
| Compound Name | Tamaulipin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.9969963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13+,14-/m1/s1 |
| Smiles | C/C/1=C\[C@H](C/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all