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5-o-Desmethylnobiletin

PubChem CID: 358832

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Compound Synonyms Demethylnobiletin, 2174-59-6, 5-Demethylnobiletin, 5-O-Demethylnobiletin, 5-O-Desmethylnobiletin, 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one, 5-hydroxy-6,7,8,3',4'-pentamethoxyflavone, 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one, OGE0V42MOT, UNII-OGE0V42MOT, NSC-618927, 5-Hydroxy-3',4',6,7,8-pentamethoxyflavone, DTXSID60176134, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-, 5-demethyl nobiletin, MFCD08458849, CHEMBL75978, SPECTRUM1505030, SCHEMBL1764120, DTXCID6098625, 5-Desmethoxynobiletin (incorr.), HY-N1942R, 5-O-Demethylnobiletin (Standard), CHEBI:175933, DOFJNFPSMUCECH-UHFFFAOYSA-N, HY-N1942, LMPK12111479, MSK175211, NSC618927, s9421, AKOS016010675, CCG-214126, FD74228, NCGC00094903-01, AC-34652, AS-78590, DA-60473, NCI60_005663, CS-0018253, AO-222/41148828, Flavone, 5-hydroxy-3',4',6,7,8-pentamethoxy-, SR-05000002635, SR-05000002635-1, BRD-K17726681-001-01-0, Q27285643, 2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one, 2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one, 5-Hydroxy 3?,4?,6,7,8-pentamethoxyflavone, 5-O-Demethylnobiletin5-O-Demethylnobiletin, 5-O-Desmethylnobiletin, 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one
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 Flavones
Deep Smiles COcccccc6OC)))))ccc=O)cco6)cOC))ccc6O))OC)))OC
Heavy Atom Count 28.0
Classyfire Class Flavonoids
Description Isolated from Citrus subspecies, Mentha piperita and Thymus species Demethylnobiletin is found in many foods, some of which are herbs and spices, winter savory, sweet orange, and peppermint.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 579.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q9BUF5, P02545, P10636, P00352, P28482, O75604, P08684, n.a., Q9NUW8
Iupac Name 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT483, NPT51, NPT94, NPT282, NPT45, NPT109
Xlogp 3.2
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 DOFJNFPSMUCECH-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.25
Logs -4.393
Rotatable Bond Count 6.0
State Solid
Logd 2.635
Synonyms 2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one, 5-Demethylnobiletin, 5-Desmethoxynobiletin (incorr.), 5-Hydroxy-3',4',6,7,8-pentamethoxyflavone, 5-Hydroxy-6,7,8,3',4'-pentamethoxyflavone, 5-O-Demethylnobiletin, Demethylnobiletin, 5-Demethyl nobiletin, 5-demethyl-nobiletin, 5-demethylnobiletin, 5-hydroxy-6,7,8,3',4'-pentamethoxyflavone, 5-o-demethyl-nobiletin, 5-o-desmethylnobiletin, 5-o-dimethylnobiletin, demethylnobiletin
Substituent Name 8-methoxyflavonoid-skeleton, 7-methoxyflavonoid-skeleton, 6-methoxyflavonoid-skeleton, 4p-methoxyflavonoid-skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, Chromone, O-dimethoxybenzene, Dimethoxybenzene, 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-o-Desmethylnobiletin
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 -3.8119635428571437
Inchi InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3
Smiles COC1=C(C=C(C=C1)C2=CC(=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