Glabrocoumarone B
PubChem CID: 15233562
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| Compound Synonyms | Glyinflanin H, Glabrocoumarone B, UNII-MM2Q83EZ8W, MM2Q83EZ8W, 164123-54-0, 2H-1-Benzopyran-5-ol, 6-(6-hydroxy-2-benzofuranyl)-2,2-dimethyl-, CHEMBL233766, CHEBI:85109, 6-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-5-ol, 6-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol, 6-(6-hydroxybenzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol, DTXSID301178299, BDBM50213491, Q27158336, 6-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-5-ol, 6,2'-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']-2-arylbenzofuran, 6-(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(C3CC4CCCCC4C3)CCC2C1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | Occcccc6)occ5)cccccc6O))C=CCO6)C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Glycyrrhiza glabra (licorice). Glyinflanin H is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1COC2CCC(C3CC4CCCCC4O3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| 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., Q16236, P14679 |
| Iupac Name | 6-(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=Cc2cc(-c3cc4ccccc4o3)ccc2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOVQEAUIBICOLQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.401 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.742 |
| Synonyms | 6-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-5-ol, 9CI, 6,2'-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']-2-arylbenzofuran, Glabrocoumarone B, 6-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-5-ol, 9ci, Glabrocoumarone b, glabrocoumarone b |
| Substituent Name | 2-arylbenzofuran flavonoid, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Benzopyran, Benzofuran, Alkyl aryl ether, Benzenoid, Heteroaromatic compound, Furan, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC, coc |
| Compound Name | Glabrocoumarone B |
| 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)8-7-14-15(23-19)6-5-13(18(14)21)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C3=CC4=C(O3)C=C(C=C4)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 Centella Asiatica (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