Salvigenin
PubChem CID: 161271
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| Compound Synonyms | Salvigenin, 19103-54-9, psathyrotin, 5-Hydroxy-6,7,4'-trimethoxyflavone, 7-O-methylpectolinarigenin, 4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-, 5-hydroxy-4',6,7-trimethoxyflavone, 5-hydroxy-6,7,4'-trimethoxy-flavone, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one, V522YCM28A, 5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, DTXSID90172629, flavone, 5-hydroxy-4',6,7-trimethoxy-, 5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Bbenzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-, Salvesigenine, Salvigenin (Psathyrotin), UNII-V522YCM28A, CHEMBL376644, SCHEMBL1427018, DTXCID0095120, CHEBI:192703, QCDYOIZVELGOLZ-UHFFFAOYSA-N, HY-N1318, BDBM50092613, EX-A10450, LMPK12111166, AKOS032948589, FS66195, MS-24914, 1ST164932, DB-118460, CS-0016722, AO-222/41148787, Q63398893, B0005-172412, 5-Hydroxy-4',6,7-trimethoxyflavone, Scutellarein 6,7,4'-trimethylether, 5-Hydroxy-4',6,7-trimethoxyflavone, 5-Hydroxy-6,7,4'-trimethoxyflavone, 7-O-Methylpectolinarigenin, Psathyrotin, 5-Hydroxy-4',6,7-trimethoxyflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6))ccc=O)cco6)cccc6O))OC)))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Description | Salvigenin, also known as 5-hydroxy-6,7,4'-trimethoxyflavone or 7-O-methylpectolinarigenin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, salvigenin is considered to be a flavonoid lipid molecule. Salvigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Salvigenin can be found in a number of food items such as sweet basil, mandarin orange (clementine, tangerine), common sage, and peppermint, which makes salvigenin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P41143, P34972, P21554, P41145, n.a. |
| Iupac Name | 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCDYOIZVELGOLZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.306 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.765 |
| Synonyms | 5-Hydroxy-6,7,4'-trimethoxyflavone, Salvigenin, 7-O-Methylpectolinarigenin, Psathyrotin, 5-Hydroxy-4',6,7-trimethoxyflavone, 5-Hydroxy-6,7,4'-trimethoxy-flavone, 5-Desmethyltetraraethylscutellarein, 5-Hydroxy-4’,6,7-trimethoxyflavone, 5-Hydroxy-6,7,4’-trimethoxyflavone, 5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5-hydroxy-6,7,4'-trimethoxyflavone (salvigenin), flavone, 5-hydroxy-4',6,7-trimethoxy, flavone, 5-hydroxy-6,7,4'-trimethoxy, salvigenin, salvigenin(5-hydroxy-6,7,4'-trimethoxyflavone), salvigenine (5-hydroxy-6,7,4'-trimethoxyflavone) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Salvigenin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| 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 | -3.679917333333333 |
| Inchi | InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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