Galangin 3-methyl ether
PubChem CID: 5281946
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Galangin 3-methyl ether, 6665-74-3, 3-O-Methylgalangin, 3-Methylgalangin, GALANGIN-3-METHYLETHER, 5,7-Dihydroxy-3-methoxyflavone, 5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one, Galangin 3-O-methyl ether, 5,7-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methoxy-2-phenyl-, CHEBI:1602, CHEMBL1822221, 5,7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one, 02887TX99X, Galangin 3-methyl ether, 3-Methylgalangin, UNII-02887TX99X, Galangin3-O-methylether, SCHEMBL4631662, DTXSID20216823, BCP33596, HY-N4167, BDBM50423814, LMPK12111654, s3307, AKOS015906503, CCG-214442, AC-34262, DA-63668, MS-24038, FLAVONE, 5,7-DIHYDROXY-3-METHOXY-, CS-0032292, G13252, AN-829/41530199, Q27105478 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6)O)))))))cccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Description | Occurs in Galanga root. 3-Methylgalangin is found in mexican oregano and herbs and spices. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08183 |
| Iupac Name | 5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYISDADPVOHJBJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.497 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.844 |
| Synonyms | 3-Methylgalangin, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methoxy-2-phenyl-, 5,7-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one, 5,7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one, 5,7-Dihydroxy-3-methoxyflavone, Galangin 3-methyl ether, 5,7-Dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one, galangin,3-o-methyl, galangin-3-methyl ether |
| Substituent Name | 3-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Galangin 3-methyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| 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 | -3.6848649238095237 |
| Inchi | InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3 |
| Smiles | COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Clusia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Davallia Orientalis (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Melaleuca Cuticularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Oricia Gabonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Senegalia Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Vachellia Pennatula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all