Scutellarein
PubChem CID: 5281697
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| Compound Synonyms | Scutellarein, 529-53-3, 6-Hydroxyapigenin, 5,6,7,4'-Tetrahydroxyflavone, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 4',5,6,7-tetrahydroxyflavone, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 4',5,6,7-Tetrahydroxyflavanone, SCUTELLARTLN, 5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, MFCD00017692, CHEBI:9062, P460GTI853, Scutellarein (>90%), 4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, 6-Hydroxyapigenin, 4',5,6,7-Tetrahydroxyflavone, Scutellartln?, UNII-P460GTI853, Scutellarein (Standard), SCUTELLAREIN [MI], CHEMBL55415, SCHEMBL142093, SCUTELLAREIN [WHO-DD], BDBM23411, GTPL12463, HY-N0752R, DTXSID40200946, Scutellarein, >=98% (HPLC), BCP07597, HY-N0752, 6-HYDROXYPELARGIDENON-1465, LMPK12111160, s9120, AKOS015960467, CCG-267330, CS-5596, FS32912, NCGC00482644-02, AC-11200, AC-34252, AS-19541, DB-050265, C3507, NS00116303, 4',5,6,7-Tetrahydroxyflavone,6-hydroxyapigenin, EN300-23012033, Q2058351 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | Occcccc6))ccc=O)cco6)cccc6O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Description | Scutellarein, also known as 6-hydroxyapigenin or 4',5,6,7-tetrahydroxyflavanone, is a member of the class of compounds known as flavones. Flavones are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Thus, scutellarein is considered to be a flavonoid lipid molecule. Scutellarein is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Scutellarein can be synthesized from apigenin. Scutellarein is also a parent compound for other transformation products, including but not limited to, scutellarin, 4',6-dihydroxy-5,7-dimethoxyflavone, and 6-hydroxy-4',5,7-trimethoxyflavone. Scutellarein is a bitter tasting compound found in mexican oregano and sweet orange, which makes scutellarein a potential biomarker for the consumption of these food products. Scutellarein is a flavone that can be found in Scutellaria lateriflora and other members of the genus Scutellaria, as well as the fern Asplenium belangeri . |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16445, P80457, P04745, Q9Y3R4, P03468, n.a., P04798, Q16678, Q86831, P36888, P51649, P37238, P22309, P35503, P19224, Q9HAW7, Q9HAW9, O60656, Q9HAW8, P16662, P37136, O75874, P43250, Q13332, P18433, P18031, P29350, Q15118, P14618, Q8WTS6, Q92800, Q9H7B4, Q03164, O96028, P09467 |
| Iupac Name | 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1338, NPT1603, NPT1604, NPT675, NPT901, NPT4088, NPT2715, NPT52, NPT1385, NPT6105, NPT1038, NPT4675, NPT2266 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVXZRQGOGOXCEC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.518 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.761 |
| Synonyms | 6,7-Dimethoxy-4',5-dihydroxyflavone, 6,7-Dimethylscutellarein, 5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI, 6-Hydroxyapigenin, Scutellarein, scutellarein, scutellarein (4',5,6,7-tetrahydroxyflavone), scutellarein(5,6,7,4'-tetrahydroxyflavone) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Scutellarein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0700913238095238 |
| Inchi | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:ISBN:9788172362089 - 6. Outgoing r'ship
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FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Reference:ISBN:9788172360481 - 8. Outgoing r'ship
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FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
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FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
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