Phaseol
PubChem CID: 44257530
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| Compound Synonyms | Phaseol, 3,9-Dihydroxy-4-prenylcoumestan, 88478-02-8, CHEMBL2437362, SCHEMBL15383650, CHEBI:175277, DTXSID401138167, LMPK12090010, 3,9-dihydroxy-4-(3-methylbut-2-enyl)-[1]benzouro[3,2-c]chromen-6-one, 3,9-Dihydroxy-4-(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-6-one, 3,9-Dihydroxy-4-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | CC=CCccO)cccc6oc=O)cc6occ5cccc6)O)))))))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Phaseolus aureus (mung bean). Phaseol is found in soy bean and pulses. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 3,9-dihydroxy-4-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRXPSBUCIWPZMH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -3.985 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.642 |
| Synonyms | 3,9-Dihydroxy-4-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one, 9CI, 3,9-Dihydroxy-4-prenylcoumestan, Phaseollidin hydrate, 3,9-Dihydroxy-4-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one, 9ci, phaseol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Phaseol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.5473266 |
| Inchi | InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-18(12)25-20(23)17-13-6-4-11(21)9-16(13)24-19(14)17/h3-4,6-9,21-22H,5H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC(=O)C3=C2OC4=C3C=CC(=C4)O)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumestans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729