Effususol A
PubChem CID: 122232270
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| Compound Synonyms | CHEMBL4525573, Effususol A, BDBM50537499, AKOS040762867, 1869082-58-5 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(1-methoxyethyl)-1-methyl-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT665, NPT669 |
| Xlogp | 3.5 |
| Molecular Formula | C18H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GLKYZNQTRHKASO-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.123 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.088 |
| Compound Name | Effususol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.130358142857142 |
| Inchi | InChI=1S/C18H20O3/c1-10-14-5-4-12-8-13(19)9-16(11(2)21-3)18(12)15(14)6-7-17(10)20/h6-9,11,19-20H,4-5H2,1-3H3 |
| Smiles | CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C(C)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients