CID 5317742
PubChem CID: 5317742
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| Compound Synonyms | Glyceollin IV, 6a,9-Dihydroxy-3-methoxy-2-prenylpterocarpan, SCHEMBL366919, LMPK12070117 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Description | Phytoalexin from Glycine max (soybean) and Psophocarpus tetragonolobus (winged bean). Glyceollin IV is found in soy bean, fats and oils, and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-6a,9-diol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOKIXZBYDPTMJD-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.154 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.678 |
| Synonyms | 6a,9-Dihydroxy-3-methoxy-2-prenylpterocarpan, Glyceollin IV |
| Compound Name | CID 5317742 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.915030861538461 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1OC)OCC3(C2OC4=C3C=CC(=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pterocarpans |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all