5-Hydroxyauranetin
PubChem CID: 11079623
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| Compound Synonyms | 5-Hydroxyauranetin, 5-Hydroxy-3,6,7,8,4'-pentamethoxyflavone, 5-hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one, 50439-46-8, 5-Hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one, 4'-O-Methylcalycopterin, CHEMBL504047, MEGxp0_001194, SCHEMBL4066374, CHEBI:175931, DTXSID501150275, LMPK12113314, 5-Hydroxy-3,4',6,7,8-pentamethoxyflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6))coccOC))cOC))ccc6c=O)c%10OC)))))O))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Citrus aurantium (Seville orange). 5-Hydroxyauranetin is found in citrus. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBYYZSYVUWCARH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.492 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 2.706 |
| Synonyms | 4'-O-Methylcalycopterin, 5-Hydroxy-3,4',6,7,8-pentamethoxyflavone, 5-Hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one, 5-Hydroxy-3,6,7,8,4'-pentamethoxyflavone, 5-Hydroxyauranetin, 5-Hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5-hydroxyauranetin |
| Substituent Name | 8-methoxyflavonoid-skeleton, 7-methoxyflavonoid-skeleton, 6-methoxyflavonoid-skeleton, 4p-methoxyflavonoid-skeleton, 3-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Hydroxyquinol derivative, Methoxybenzene, Phenol ether, Anisole, 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 | 5-Hydroxyauranetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| 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 | -4.076563542857143 |
| Inchi | InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3 |
| Smiles | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Craibiodendron Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crataegus Tanacetifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Croton Cascarilloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dicranopteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gnaphalium Affine (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Justicia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Salacia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all