Axillarin
PubChem CID: 5281603
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| Compound Synonyms | Axillarin, 5188-73-8, Quercetagetin 3,6-dimethyl ether, 3,6-Dimethoxyquercetagetin, DMQT, 3',4',5,7-Tetrahydroxy-3,6-dimethoxyflavone, CF7D7U7ZK2, AKSILARIN, CHEBI:2941, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-, 3,6-Dimethoxy-5,7,3',4'-tetrahydroxyflavone, UNII-CF7D7U7ZK2, 3-O-METHYLPATULETIN, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one, CHEMBL487810, 3,6-DIMETHYLQUERCETAGETIN, DTXSID80199840, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-1-benzopyran-4-one, MEGxp0_000118, SCHEMBL1155670, ACon1_000535, DTXCID40122331, FAA18873, BDBM50242286, LMPK12112990, AKOS040761392, FS-6909, NCGC00168986-01, DA-61346, HY-119186, CS-0069444, 3',4',5,7-tetrahydroxy-3,6-dimethoxy-flavone, Q598356, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one, NCGC00168986-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccO)cccc6O))c=O)cco6)cccccc6)O))O))))))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Description | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one, also known as 3',4',5,7-tetrahydroxy-3,6-dimethoxyflavone or 3,6-dimethoxyquercetagetin, 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, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one is considered to be a flavonoid lipid molecule. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one can be found in german camomile, which makes 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P47989, P07943 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT967 |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIGVXRGRNLQNNI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.698 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.2 |
| Synonyms | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-1-benzopyran-4-one, 9CI, Axillarin, Quercetagetin 3,6-dimethyl ether, 3', 4', 5,7-tetrahydroxy-3,6-dimethoxyflavone, axillarin, flavone, 3',4' 5,7-tetrahydroxy-3,6-dimethoxy, quercetagetin 3,6-dimethyl ether, quercetagetin-3,6-dimethyl ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Axillarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.3 |
| 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 | -3.4470042000000003 |
| Inchi | InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)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 Acacia Pycnantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Afrocarpus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Asterogyne Martiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Baccharis Magellanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Beilschmiedia Volckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Berkheya Zeyheri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Canella Winterana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Cassia Renigera (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 18. Outgoing r'ship
FOUND_INto/from Castanopsis Eyrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Chrysosplenium Echinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Cirsium Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Daphne Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 24. Outgoing r'ship
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FOUND_INto/from Heliotropium Eichwaldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
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FOUND_INto/from Rabdosia Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
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FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9780387706375 - 61. Outgoing r'ship
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