Linderagalactone E
PubChem CID: 44254424
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| Compound Synonyms | Linderagalactone E, (4R,4aS,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo(f)(1)benzofuran-2-one, (4R,4aS,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one, CHEMBL1078133, 1174550-77-6 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,4aS,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULOCCNMREXITLK-OQRLSGKASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.932 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.572 |
| Compound Name | Linderagalactone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.319684 |
| Inchi | InChI=1S/C15H20O5/c1-7-4-5-9(16)14(3)6-15(19)11(12(17)10(7)14)8(2)13(18)20-15/h4,9-10,12,16-17,19H,5-6H2,1-3H3/t9-,10-,12-,14+,15?/m1/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1[C@H](C3=C(C(=O)OC3(C2)O)C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all