(R)-2-(8,8-dimethyl-2,3,4,8-tetrahydropyrano[2,3-f]chromen-3-yl)-5-methoxyphenol
PubChem CID: 5319664
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| Compound Synonyms | 4'-O-Methylglabridin, SCHEMBL755169, CHEMBL4207829, CHEBI:169807, ZZAIPFIGEGQNHP-UHFFFAOYSA-N, LMPK12080016, (R)-2-(8,8-dimethyl-2,3,4,8-tetrahydropyrano[2,3-f]chromen-3-yl)-5-methoxyphenol, 2-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-]chromen-3-yl)-5-methoxyphenol, InChI=1/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H, Phenol, 2-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl)-5-methoxy-, (R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C(CCC4CCCCC43)C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6)O))CCOccC6)cccc6C=CCO6)C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Glycyrrhiza glabra (licorice). 4'-O-Methylglabridin is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2COC3C(CCC4OCCCC43)C2)CC1 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P04798, Q16678 |
| Iupac Name | 2-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoisoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O4 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2OCC(c2ccccc2)C3)OC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZAIPFIGEGQNHP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.296 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 4.72 |
| Synonyms | 4'-O-Methylglabridin, Ethyl DL-methionate, Ethyl l-methionate, Methionine ethyl ester, Ethyl L-methionate, Methyl protodioscin, MPD CPD, Methylprotodioscin, 4-o-methylglabridin, 4’-o-methyl glabridin, glabridin, 4'-o-methyl, glabridin, 4’-o-methyl |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC |
| Compound Name | (R)-2-(8,8-dimethyl-2,3,4,8-tetrahydropyrano[2,3-f]chromen-3-yl)-5-methoxyphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.813598600000001 |
| Inchi | InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)OC)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoisoflavonoids |
| 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