Hispidulin
PubChem CID: 5281628
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| Compound Synonyms | Hispidulin, 1447-88-7, Dinatin, Scutellarein 6-methyl ether, 4',5,7-Trihydroxy-6-methoxyflavone, 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-, Salvitin, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one, 6-O-Methylapigenin, NSC 122415, NSC-122415, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one, TCMDC-123942, HISPEDULIN, CCRIS 8484, CHEBI:75902, MFCD00143504, NSC122415, N7F61604C2, Flavone, 4',5,7-trihydroxy-6-methoxy-, CHEMBL293776, UNII-N7F61604C2, DTXSID30162786, 6-methoxyapigenin, Hispidulin?, 6-methoxy apigenin, 4',5,7-trihydroxy-6-methoxy-flavone, Hispidulin (Standard), 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, Oprea1_873387, MLS000728540, SCHEMBL514926, Hispidulin - Bio-X trade mark, MEGxp0_000683, DTXCID7085277, Hispidulin, >=98% (HPLC), ACon1_000933, cid_5281628, HY-N1950R, PubChem SID: 26725244, IHFBPDAQLQOCBX-UHFFFAOYSA-N, 4',7-Trihydroxy-6-methoxyflavone, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one, HMS2223A03, HMS3344G13, HMS3868N13, HY-N1950, Flavone,5,7-trihydroxy-6-methoxy-, BDBM50049395, LMPK12111159, s3296, ZB1763, 4?,5,7-Trihydroxy-6-methoxyflavone, AKOS004110694, 5,7,4''-Trihydroxy-6-methoxyflavone, CS-6502, DB14008, FH73251, NCGC00167728-01, NCGC00167728-02, NCGC00169216-01, AC-34245, AS-78830, BH300089, DA-74175, NCI60_000530, SMR000445653, SY121814, NS00069992, BRD-K72066874-001-01-0, Q15410994, 5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one, 4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one #, 4H-1-Benzopyran-4-one, 5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-, HUL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COccO)cccc6O))c=O)cco6)cccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Description | 6-methylscutellarein, also known as 4',5,7-trihydroxy-6-methoxyflavone or dinatin, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 6-methylscutellarein is considered to be a flavonoid lipid molecule. 6-methylscutellarein is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-methylscutellarein can be found in a number of food items such as italian oregano, common sage, sunflower, and common thyme, which makes 6-methylscutellarein 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 | 454.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16445, P25099, P30543, P0DMS8, Q03114, n.a., B4URF0, P03468, P51151, Q9NUW8, P10636, P51450, Q194T2, Q03164, O15118, Q13315, P06746, P04062, P55789, P04637, Q96QE3, Q9UBT6, P08659, Q86831, P51843, O94782, Q03431, P27695, P37238, P11166, O97467, O61059, P11309, P22411, P04798, P0DTD1, Q9HBH9, Q9BUB5 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT537, NPT50, NPT51, NPT538, NPT524, NPT59, NPT2629, NPT1265, NPT3213, NPT3283 |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHFBPDAQLQOCBX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.631 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.444 |
| Synonyms | 4',5,7-Trihydroxy-6-methoxyflavone, 6-Methylscutellarein, 6-O-Methylapigenin, Dinatin, Hispidulin, Scutellarein 6-methyl ether, 4',5,7-trihydroxy-6-methoxyflacone=dinantin, 4',5,7-trihydroxy-6-methoxyflavone, dinatin, hispidulin, hispidulin(6-methoxyapigenin), monomethyl ether (dinatin), scutellarein 6-methyl ether, scutellarein-6-methyl ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Hispidulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| 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 | -3.273331018181818 |
| Inchi | InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)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 Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Anthemis Pseudocotula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Asphodelus Tenuifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Baccharis Trimera (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Barleria Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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FOUND_INto/from Centaurea Bruguierana (Plant) Rel Props:Reference:ISBN:9788185042145 - 16. Outgoing r'ship
FOUND_INto/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Centaurea Melitensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 18. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Reference:ISBN:9788172362133 - 25. Outgoing r'ship
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FOUND_INto/from Digitalis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Reference:ISBN:9788172361792 - 33. Outgoing r'ship
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FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:ISBN:9788185042114 - 36. Outgoing r'ship
FOUND_INto/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
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FOUND_INto/from Euonymus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2594467 - 41. Outgoing r'ship
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FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
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FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 95. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 96. Outgoing r'ship
FOUND_INto/from Scutellaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 97. Outgoing r'ship
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FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 105. Outgoing r'ship
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FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 107. Outgoing r'ship
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FOUND_INto/from Triticum Estivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 109. Outgoing r'ship
FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 110. Outgoing r'ship
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FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 113. Outgoing r'ship
FOUND_INto/from Veronicastrum Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 114. Outgoing r'ship
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FOUND_INto/from Xylosma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all