Gardenin B
PubChem CID: 96539
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| Compound Synonyms | Gardenin B, 2798-20-1, Demethyltangeretin, 5-demethyltangeretin, 5-o-desmethyltangeretin, 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one, 5-Hydroxy-4',6,7,8-tetramethoxyflavone, CHEBI:79628, UNII-313E89KN5E, 313E89KN5E, GARDENIN B [MI], NSC 79093, NSC-79093, NSC-618926, 5-Hydroxy-6,7,8,4'-tetramethoxyflavone, MLS002701917, DTXSID10182260, 5-Hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 5-Hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one, 5-Hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, C19H18O7, NSC79093, Flavone, 5-hydroxy-4',6,7,8-tetramethoxy-, 4H-1-Benzopyran-4-one, 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-, GardeninB, Gardenin B (Standard), SPECTRUM1505031, Flavone,6,7,8-tetramethoxy-, CHEMBL226512, SCHEMBL1764516, HY-N6037R, DTXCID20104751, HMS1923M21, BCP33595, HY-N6037, BDBM50060925, LMPK12111451, NSC618926, AKOS032962784, 5-Hydroxy-4',7,8-tetramethoxyflavone, 5-Hydroxy-6,8,4'-tetramethoxyflavone, CCG-214611, NCGC00095006-01, MS-25625, NCI60_041745, SMR001565501, XG161759, DS-015067, CS-0032215, E87197, Q27148750, 4H-1-Benzopyran-4-one,7,8-trimethoxy-2-(4-methoxyphenyl)-, 4H-1-benzopyran-4-one,5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-, 5-Hydroxy-6,7,8,4?-tetrahydroxyflavone, 5-O-Desmethyltangeretin, 5-Hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| 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)cOC))ccc6O))OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Description | Gardenin b, also known as demethyltangeretin or 5-hydroxy-4',6,7,8-tetramethoxyflavone, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, gardenin b is considered to be a flavonoid lipid molecule. Gardenin b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Gardenin b can be found in mandarin orange (clementine, tangerine), peppermint, sweet basil, and winter savory, which makes gardenin b 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 | 526.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P15559, P00352, P28482, P84022, O75496, Q99700, P63092, Q9NUW8, n.a., P32300, P42866 |
| Iupac Name | 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT94, NPT282 |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXEVSYZNYDZSOB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.436 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.776 |
| Synonyms | 5-Desmethyltangeretin, 5-Hydroxy-4',6,7,8-tetramethoxyflavone, 5-Hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5-hydroxy-6,7,8,4'-tetramethoxyflavone, 5-O-Demethyltangeretin, Demethyltangeretin, Flavone, 5-hydroxy-4',6,7,8-tetramethoxy-, Gardenin B, 5-Hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one, 5-Demethyltangeretin, 5-hydroxy-6,7,8,4'-tetramethoxyflavone (gardenin b), gardenin b |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Gardenin B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| 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 | -3.7432298153846157 |
| Inchi | InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)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 | 8-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bassia Butyracea (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bauhinia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Biebersteinia Orphanidis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ceriscoides Turgida (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
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FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference:ISBN:9770972795006 - 28. Outgoing r'ship
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FOUND_INto/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
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