Licocoumarone
PubChem CID: 503731
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| Compound Synonyms | Licocoumarone, EFB3Z7MN3P, 118524-14-4, CHEBI:69098, UNII-EFB3Z7MN3P, CHEMBL611368, 1,3-Benzenediol, 4-(6-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl)-, 4-(6-Hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl)-1,3-benzenediol, 2-(2',4'-dihydroxyphenyl)-6-hydroxy-5-isopentenyl-4-methoxybenzofuran, 1,3-Benzenediol, 4-[6-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl]-, 4-(6-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl)benzene-1,3-diol, 4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol, SCHEMBL758659, DTXSID101317566, BDBM50325939, LMPK12160045, AKOS040736202, 4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol, Arylbenzofuran flavonoid base + 3O, 1MeO, 1Prenyl, Q27137439, 2-(3,4-Dihydroxyphenyl)-6-hydroxy-4-methoxy-5-prenylbenzofuran, 4-[6-Hydroxy-4-methoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9CI, 4-[6-Hydroxy-4-methoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl]-benzene-1,3-diol, 4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)benzofuran-2-yl]benzene-1,3-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | COccCC=CC)C))))cO)ccc6cco5)cccccc6O)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Isolated from roots of Glycyrrhiza uralensis (Chinese licorice). Licocoumarone is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| 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, n.a. |
| Iupac Name | 4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 4.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNPMAFLUEHEXRE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.15 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.58 |
| Synonyms | 2-(2',4'-Dihydroxyphenyl)-6-hydroxy-5-isopentenyl-4-methoxybenzofuran, 2-(3,4-Dihydroxyphenyl)-6-hydroxy-4-methoxy-5-prenylbenzofuran, 4-[6-Hydroxy-4-methoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9CI, Benzyl(2-hydroxyethyl)dimethylammonium Hydroxide, Benzyl(2-hydroxyethyl)dimethylammonium, hydroxide, Licocoumarone, 4-[6-Hydroxy-4-methoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9ci, Benzyl(2-hydroxyethyl)dimethylammonium hydroxide, licocoumarone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC, coc |
| Compound Name | Licocoumarone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| 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 | -5.166925000000001 |
| Inchi | InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all