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Tangeretin

PubChem CID: 68077

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Compound Synonyms Tangeretin, 481-53-8, Tangeritin, Ponkanetin, Pentamethoxyflavone, 4',5,6,7,8-Pentamethoxyflavone, 5,6,7,8,4'-Pentamethoxyflavone, 4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one, UNII-I4TLA1DLX6, I4TLA1DLX6, EINECS 207-570-1, NSC 53909, NSC-53909, BRN 0351695, CHEBI:9400, AI3-23869, 5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4-benzopyrone, NSC53909, 4',5,6,7,8-pentamethoxy-flavone, MFCD00017438, NSC-618905, 4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(p-methoxyphenyl)-, Flavone, 4',5,6,7,8-pentamethoxy-, CHEMBL73930, MLS002667634, DTXSID30197417, 2-(4-Methoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5-18-05-00491 (Beilstein Handbook Reference), NSC618905, Flavone, 5,6,7,8,4'-pentamethoxy, Tangeritin, NSC53909, NSC618905, 4H-1-Benzopyran-4-one, 2-(4-methoxyphenyl)-5,6,7,8-tetramethoxy-, Tangeretin (6CI), Tangeretin, Tangeratin, Tangeretin (Standard), Tangeretin (Tangeritin), Spectrum2_001698, Spectrum3_000920, Spectrum4_001019, TANGERETIN [WHO-DD], SCHEMBL19740, KBioGR_001517, Flavone, 4',5,6,7,8-pentamethoxy- (7CI,8CI), SPECTRUM1505269, SPBio_001656, Tangeretin, analytical standard, MEGxp0_001011, Tangeretin, >=95% (HPLC), ACon1_001263, HY-N0133R, KBio3_001900, 5,6,7,8,4-pentamethoxyflavone, DTXCID40119908, Flavone,5,6,7,8-pentamethoxy-, HMS3651A22, HY-N0133, MSK40174, 4'',5,6,7,8-pentamethoxyflavone, 5,6,7,8,4''-Pentamethoxyflavone, BDBM50209218, CCG-38782, LMPK12111443, s2363, AKOS015895209, AC-1699, CS-5484, FT39297, SDCCGMLS-0066766.P001, NCGC00095850-01, NCGC00095850-02, NCGC00169520-01, AS-11637, NCI60_004330, SMR001557394, NS00031773, SW219232-1, T2708, Flavone, 4',5,6,7,8-pentamethoxy-(7CI,8CI), SR-05000002625, CU-01000013437-2, Q1748737, SR-05000002625-1, BRD-K25186396-001-02-1, BRD-K25186396-001-04-7, BRD-K25186396-001-09-6, 4H-1-Benzopyran-4-one,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-, 4H-1-Benzopyran-4-one,6,7,8-tetramethoxy-2-(p-methoxyphenyl)-, 4H-1-Benzopyran-4-one, 5,6,7,8-tetra-methoxy-2-(4-methoxyphenyl)-, 5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI, TangeretinPonkanetin, Pentamethoxyflavone, 4',5,6,7,8-Pentamethoxyflavone, 207-570-1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COcccccc6))ccc=O)cco6)cOC))ccc6OC)))OC)))OC
Heavy Atom Count 27.0
Classyfire Class Flavonoids
Description Isolated from tangerine peel and Fortunella japonica (round kumquat). Potential nutriceutical. Tangeritin is found in many foods, some of which are apple, broccoli, sweet bay, and tea.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 540.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P47989, n.a., P10828, P00352, Q03164, P08684, Q9UNQ0, P08183, P83916, O94782, O94956, Q9NUW8, Q13148, P14916, Q9Y6L6, Q9NPD5, Q8WZA2, P32300, P42866, P0A0J7, A0A0C5K5S3, P0DTD1
Iupac Name 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT46, NPT94, NPT109, NPT1422, NPT668
Xlogp 3.0
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C20H20O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key ULSUXBXHSYSGDT-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.25
Logs -4.58
Rotatable Bond Count 6.0
State Solid
Logd 2.944
Synonyms 4',5,6,7,8-Pentamethoxy-flavone, 4',5,6,7,8-Pentamethoxyflavone, 5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4-benzopyrone, 5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 5,6,7,8,4'-Pentamethoxyflavone, Flavone, 4',5,6,7,8-pentamethoxy-, Flavone, 4',5,6,7,8-pentamethoxy- (7CI,8CI), Flavone, 5,6,7,8,4'-pentamethoxy, Pentamethoxyflavone, Ponkanetin, Tangeretin, Tangeretin (6CI), Tangeritin, 5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9ci, 5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, Flavone, 4',5,6,7,8-pentamethoxy- (7ci,8ci), Tangeretin (6ci), flavone, 4',5,6,7,8-pentamethoxy, ponkanetin, tangeretin, tangeritin
Substituent Name 8-methoxyflavonoid-skeleton, 7-methoxyflavonoid-skeleton, 6-methoxyflavonoid-skeleton, 5-methoxyflavonoid-skeleton, 4p-methoxyflavonoid-skeleton, Flavone, Chromone, 1-benzopyran, Benzopyran, Hydroxyquinol derivative, Methoxybenzene, Phenol ether, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous ester, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups c=O, cOC, coc
Compound Name Tangeretin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 372.121
Formal Charge 0.0
Monoisotopic Mass 372.121
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 372.4
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 -3.6087311185185196
Inchi InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Smiles COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)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