Demethylmedicarpin
PubChem CID: 3347979
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| Compound Synonyms | demethylmedicarpin, Demethyl medicarpin, CHEMBL238823, SCHEMBL2812444, LMPK12070029, 6a,11a-Dihydro-6H-benzofuro[3,2-c]chromene-3,9-diol, 105815-70-1 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Description | (6ar,11ar)-3,9-dihydroxypterocarpan is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, (6ar,11ar)-3,9-dihydroxypterocarpan is considered to be a flavonoid lipid molecule (6ar,11ar)-3,9-dihydroxypterocarpan is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (6ar,11ar)-3,9-dihydroxypterocarpan can be found in a number of food items such as bayberry, sweet bay, agave, and red bell pepper, which makes (6ar,11ar)-3,9-dihydroxypterocarpan a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODMIEGVTNZNSLD-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.701 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.906 |
| Synonyms | 6a,11a-Dihydro-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol, 9CI, Demethylmedicarpin |
| Compound Name | Demethylmedicarpin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.433361821052631 |
| Inchi | InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2 |
| Smiles | C1C2C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all