Glabrocoumarone A
PubChem CID: 10542808
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| Compound Synonyms | Glabrocoumarone A, Kanzonol U, 178330-48-8, 2H-1-Benzopyran-5-ol, 8-(6-hydroxy-2-benzofuranyl)-2,2-dimethyl-, UNII-362X110XMT, 362X110XMT, CHEMBL233147, 8-(6-HYDROXY-1-BENZOFURAN-2-YL)-2,2-DIMETHYLCHROMEN-5-OL, CHEBI:174941, 8-(6-hydroxybenzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol, DTXSID201178072, BDBM50213494, AKOS040751912, Q27256514, 8-(6-hydroxy-1-benzouran-2-yl)-2,2-dimethylchromen-5-ol, 8-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol, 8-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-5-ol, 5,4'-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':2',3']-2-arylbenzofuran, 8-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-5-ol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCCC4CCCCC43)CC2C1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | Occcccc6)occ5)cccccc6OCC)C)C=C6))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC2OC(C3CCCC4CCCOC43)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P14679, Q16236 |
| Iupac Name | 8-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-5-ol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H16O4 |
| Scaffold Graph Node Bond Level | C1=Cc2cccc(-c3cc4ccccc4o3)c2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJIZTMNAKZAOTA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.193 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.098 |
| Synonyms | 5,4'-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':2',3']-2-arylbenzofuran, 8-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-5-ol, 9ci, Glabrocoumarone a, kanzonol u |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC, coc |
| Compound Name | Glabrocoumarone A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.3 |
| 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 | -4.814273295652175 |
| Inchi | InChI=1S/C19H16O4/c1-19(2)8-7-13-15(21)6-5-14(18(13)23-19)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3 |
| Smiles | CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(O3)C=C(C=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 | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all