(3S,7R)-5,6-dehydro-de-O-methyl-centrolobine
PubChem CID: 10780267
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| Compound Synonyms | CHEMBL478712, (3S,7R)-5,6-dehydro-de-O-methyl-centrolobine |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[2-[(2S,6R)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNMSDVNIAXMQRI-RTBURBONSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.162 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.444 |
| Compound Name | (3S,7R)-5,6-dehydro-de-O-methyl-centrolobine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.419005563636363 |
| Inchi | InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19-/m1/s1 |
| Smiles | C1C=C[C@@H](O[C@H]1CCC2=CC=C(C=C2)O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all