JAZL/ChemGist-CHON huggingface dataset:
Compound: 3,4-Dimethoxybenzyl alcohol
SMILES: O(c1c(OC)ccc(c1)CO)C
InChIKey: OEGPRYNGFWGMMV-UHFFFAOYSA-N
Synonyms: 3,4-Dimethoxybenzyl alcohol, (3,4-Dimethoxyphenyl)methanol, 93-03-8, VERATRYL ALCOHOL, Benzenemethanol, 3,4-dimethoxy-, 3,4-Dimethoxyphenylmethyl alcohol, 3,4-dimethoxybenzenemethanol, dimethoxybenzyl alcohol, MB4T4A711H, NSC-6317, DTXSID1059076, CHEBI:62150, RefChem:91176, 3,4-dimethoxy benzenemethanol, DTXCID2048826, 202-212-0, veratrole alcohol, MFCD00004638, NSC 6317, 3,4-dimethoxy-benzyl alcohol, (3,4-dimethoxyphenyl)methan-1-ol, Verapamil EP Impurity E, UNII-MB4T4A711H, 3,4-dimethoxybenzyl methanol, VOH, EINECS 202-212-0, VERATRALCOHOL, Itopride Impurity 10, AI3-24181, 3,4dimethoxybenzyl alcohol, bmse010029, Benzenemethanol,4-dimethoxy-, SCHEMBL119395, orb1310413, SCHEMBL1043967, SCHEMBL6629354, (3,4-dimethoxyphenyl)-methanol, SCHEMBL29997296, NSC6317, (3,4-Dimethoxyphenyl)methanol #, [3,4-bis(methyloxy)phenyl]methanol, 3,4-Dimethoxybenzyl alcohol, 96%, BBL027469, EBC-14374, s3213, SBB058837, STL373549, AKOS000119346, FD10790, SY001541, DB-057359, HY-107858, CS-0030741, NS00039520, ST50406387, V0020, EN300-20192, C21420, (3,4-Dimethoxyphenyl)methanol, Veratryl alcohol, F209487, Q410698, Q27160083, F0001-2235, VERAPAMIL HYDROCHLORIDE IMPURITY E [EP IMPURITY], Z104477212, Verapamil USP Related Compound F, (3,4-Dimethoxyphenyl)-methanol, Verapamil USP RC F, Verapamil Imp. E (EP),Verapamil Hydrochloride Imp. E (EP)
Theoretical properties:
molecular_formula: C9H12O3
molecular_weight: 168.19 g/mol
exact_mass: 168.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (3,4-dimethoxyphenyl)methanol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a primary alcohol, a member of benzyl alcohols and a dimethoxybenzene.
chebi: A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups.
wikipedia: Veratrole alcohol (veratryl alcohol) is an organic compound related to veratrole and also to benzyl alcohol. It can be obtained by reduction of veratraldehyde. Veratrole alcohol is the raw material for the synthesis of cyclotriveratrylene which is used in host–guest chemistry.
It is a secondary metabolite of some white rot fungi and is believed to play a role in their degradation of lignin.
Compound: Genkwanin
SMILES: O=c1c2c(oc(c1)-c3ccc(O)cc3)cc(OC)cc2O
InChIKey: JPMYFOBNRRGFNO-UHFFFAOYSA-N
Synonyms: Genkwanin, 437-64-9, Gengkwanin, 7-O-Methylapigenin, 7-Methylapigenin, 7-Methoxyapigenin, Apigenin 7-methyl ether, 5,4'-Dihydroxy-7-methoxyflavone, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one, 5K3I5D6B2B, DTXSID80195908, CHEBI:75718, 5,4'-dihydroxy-7-methoxy-flavone, RefChem:142883, DTXCID80118399, 4',5-Dihydroxy-7-methoxyflavone, Puddumetin, 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, MFCD00017452, CHEMBL210635, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one, UNII-5K3I5D6B2B, Gonkwanin, Henquanin, 4'',5-dihydroxy-7-methoxyflavone, 7'O-methyl-apigenin, Genkwanin (Standard), apigenin 7-methylether, Spectrum_000330, SpecPlus_000835, Spectrum2_001355, Spectrum3_001401, Spectrum4_001667, Spectrum5_000573, BSPBio_003042, KBioGR_002193, KBioSS_000810, DivK1c_006931, Genkwanin, analytical standard, SCHEMBL866123, SPBio_001569, orb1300267, orb3140795, 4,5-Dihydroxy-7-methoxyflavone, Genkwanin, >=98% (HPLC), SCHEMBL29445006, HY-N0731R, KBio1_001875, KBio2_000810, KBio2_003378, KBio2_005946, KBio3_002262, 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, HY-N0731, 4'',5-dihydroxy-7-methoxy flavone, BDBM50187658, CCG-38838, LMPK12111018, MSK158067, s9287, AKOS015896775, Flavone, 4',5-dihydroxy-7-methoxy-, EBC-457056, FG23656, NCGC00178332-01, NCGC00178332-02, AC-34953, AS-60761, ST057642, DB-051163, CS-0009744, NS00083543, 4',5-Dihydroxy-7-methoxyflavone, AldrichCPR, C10046, Q3050376, BRD-K29160894-001-02-9, 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one #
Theoretical properties:
molecular_formula: C16H12O5
molecular_weight: 284.26 g/mol
exact_mass: 284.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Genkwanin is a monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has a role as a metabolite. It is a monomethoxyflavone and a dihydroxyflavone. It is functionally related to an apigenin. It is a conjugate acid of a genkwanin(1-).
chebi: A monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated.
chembl: GENKWANIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Genkwanin is an O-methylated flavone, a type of flavonoid. It can be found in the seeds of Alnus glutinosa, in the leaves of the ferns Notholaena bryopoda and Asplenium normale, and in the leaves of trees in the genus Aquilaria.
Compound: Mesquitol
SMILES: O1c2c(O)c(O)ccc2C[C@@H]([C@H]1c3cc(O)c(O)cc3)O
InChIKey: TXULLYMENMRLHL-GXTWGEPZSA-N
Synonyms: Mesquitol, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol, RefChem:1089004, Prosopin, (+)-Mesquitol, Mesquitol, (+)-, 584GQF2MLB, UNII-584GQF2MLB, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol, 109671-55-8, 2H-1-Benzopyran-3,7,8-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-, SCHEMBL19533174, SCHEMBL29414986, DTXSID10551896, CHEBI:196279, LMPK12020021, (2r,3s)-3,3',4',7,8-pentahydroxy flavan, Q6821699, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7,8-chromanetriol
Theoretical properties:
molecular_formula: C15H14O6
molecular_weight: 290.27 g/mol
exact_mass: 290.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mesquitol is a hydroxyflavan.
wikipedia: Mesquitol is a flavan-3-ol, a type of flavonoid.
Prosopis juliflora, an invasive New World mesquite now found in Kenya, has unusually high levels of (−)-mesquitol in its heartwood.
Mesquitol, with its pyrogallol-type A-ring, is more susceptible to quinone formation at this ring, leading to aryl–aryl bond formation at carbon 5. The structural moieties constitute the proteracacinidin class of proanthocyanidins. Mesquitol-(5→8)-catechin atropisomers can be isolated from Prosopis glandulosa.
Compound: Syringetin
SMILES: O=c1c(O)c(oc2c1c(O)cc(c2)O)-c3cc(OC)c(O)c(c3)OC
InChIKey: UZMAPBJVXOGOFT-UHFFFAOYSA-N
Synonyms: Syringetin, 4423-37-4, 3',5'-Dimethoxy-3,5,7,4'-tetrahydroxyflavone, 3',5'-O-Dimethylmyricetin, J68JG79B9W, CHEBI:18215, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one, 3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, DTXSID60196074, 3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone, 3,5,7,4'-tetrahydroxy-3',5'dimethoxyflavone, RefChem:187007, DTXCID70118565, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one, MFCD00017449, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one, DIBOA trihexose, UNII-J68JG79B9W, SCHEMBL810981, CHEMBL489142, orb1681622, SCHEMBL29929167, Myricetin-3',5'-dimethyl ether, UZMAPBJVXOGOFT-UHFFFAOYSA-N, HY-N8920, BDBM50025603, LMPK12112498, MSK159719, MYRICETIN-3,5-DIMETHYL ETHER, AKOS030530648, FS66069, MS-25319, DB-051197, CS-0149371, NS00116307, ST50331606, E88713, 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavone, 3,5-DIMETHOXY-3,5,7,4-TETRAHYDROXYFLAVONE, Q3509026, FLAVONE, 3,4,5,7-TETRAHYDROXY-3,5-DIMETHOXY-, 3',5'-Dimethoxy-3,5,7,4'-tetrahydroxyflavone; 3',5'-O-Dimethylmyricetin; Myricetin-3',5'-dimethyl ether
Theoretical properties:
molecular_formula: C17H14O8
molecular_weight: 346.3 g/mol
exact_mass: 346.06886740 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Syringetin is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has a role as a metabolite and a platelet aggregation inhibitor. It is a member of 3'-methoxyflavones, a 3',5'-dimethoxyflavone, a dimethoxyflavone, a tetrahydroxyflavone and a 7-hydroxyflavonol. It is functionally related to a myricetin. It is a conjugate acid of a syringetin(1-).
chebi: A dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups.
chembl: SYRINGETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Syringetin is an O-methylated flavonol, a type of flavonoid. It is found in red grape (absent in white grape), in Lysimachia congestiflora and in Vaccinium uliginosum (bog bilberries). It is one of the phenolic compounds present in wine.
It induces human osteoblast differentiation through bone morphogenetic protein-2/extracellular signal-regulated kinase 1/2 pathway.
Compound: Laricitrin
SMILES: O=c1c(O)c(oc2c1c(O)cc(c2)O)-c3cc(OC)c(O)c(c3)O
InChIKey: CFYMYCCYMJIYAB-UHFFFAOYSA-N
Synonyms: Laricitrin, 53472-37-0, 3'-O-Methylmyricetin, JQZ2DUC4C9, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromen-4-one, CHEBI:31763, DTXSID40415210, RefChem:924531, DTXCID90366061, 3'-Methylmyricetin, Larycitrin, Myricetin 3'-methyl ether, UNII-JQZ2DUC4C9, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, LARICYTRIN, orb1682231, CHEMBL2260151, SCHEMBL19213534, SCHEMBL29929477, HY-N8840, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one, LMPK12112482, MSK159720, AKOS040761971, FL45941, 4',5,5',7-tetrahydroxy-3'-methoxyflavonol, CS-0149154, 3,4',5,5',7-Pentahydroxy-3'-methoxyflavone, Q3217922, 3'-O-Methylmyricetin; 4',5,5',7-Tetrahydroxy-3'-methoxyflavonol, 2-(3,4-dihydroxy-5-methoxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
Theoretical properties:
molecular_formula: C16H12O8
molecular_weight: 332.26 g/mol
exact_mass: 332.05321734 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Laricitrin is a monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has a role as a metabolite. It is a member of 3'-methoxyflavones, a 5'-hydroxy-3'-methoxyflavone, a monomethoxyflavone and a pentahydroxyflavone. It is functionally related to a myricetin. It is a conjugate acid of a laricitrin(1-).
chebi: A monomethoxyflavone that is the 3'-<em>O</em>-methyl derivative of myricetin.
chembl: LARICYTRIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Laricitrin is an O-methylated flavonol, a type of flavonoid. It is found in red grape (absent in white grape) and in Vaccinium uliginosum (bog bilberries). It is one of the phenolic compounds present in wine.
Compound: Poriol
SMILES: O=C1c2c(O)c(c(O)cc2OC(C1)c3ccc(O)cc3)C
InChIKey: SLFZBNOERHGNMI-UHFFFAOYSA-N
Synonyms: Poriol, 14348-16-4, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydro-4H-chromen-4-one, DTXSID001029318, RefChem:1096511, DTXCID901514588, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methylchroman-4-one, 70460-58-1, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one, NSC180246, (2S)-4',5,7-Trihydroxy-6-methylflavanone, NSC-180246, MLS000876957, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-chroman-4-one, SMR000440646, 6-methylnaringenin, 8-Demethylfarrerol, 8-desmethyl farrerol, NSC 180246, starbld0008797, CHEMBL484640, cid_301798, MEGxp0_000360, orb2942911, SCHEMBL29099768, SCHEMBL29906199, ACon1_000765, BDBM50571, CHEBI:178319, HMS2269A20, PAA34816, LMPK12140301, NCGC00169381-01, DA-66829, G69311, Q3398182, BRD-A47074844-001-01-5, 2-(4-hydroxyphenyl)-6-methyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C16H14O5
molecular_weight: 286.28 g/mol
exact_mass: 286.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Poriol is a member of flavanones.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Poriol is a C-methylated flavanone, a type of flavonoid. It is found in Pseudotsuga menziesii (Douglas fir) in reaction to infection by Poria weirii.
Compound: 37816-19-6
SMILES: O=c1c(-c2ccc(OC)cc2)coc3c1ccc(c3O)O
InChIKey: DLXIJJURUIXRFK-UHFFFAOYSA-N
Synonyms: 37816-19-6, 7,8-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one, RefChem:1074270, 7,8-Dihydroxy-4'-methoxyisoflavone, 7,8-dihydroxy-3-(4-methoxyphenyl)chromen-4-one, Retusin(Dalbergia), Retusin tlc, 8-Hydroxyformononetin, 8'-Hydroxyformononetin, 7,8-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one, SCHEMBL2070030, CHEMBL1290231, SCHEMBL29929767, DLXIJJURUIXRFK-UHFFFAOYSA-N, LMPK12050134, FH65422, FR65445, 7,8-Dihydroxy-4'-methoxy isoflavone (Retusin), Q7317390
Theoretical properties:
molecular_formula: C16H12O5
molecular_weight: 284.26 g/mol
exact_mass: 284.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Retusin is an O-methylated isoflavone, a type of flavonoid. It can be found in Fabaceae species like Dipteryx odorata, in Dalbergia retusa and in Millettia nitida. It can also be found in Maackia amurensis cell cultures.
Compound: Amiflamine
SMILES: N(c1cc(c(C[C@@H](N)C)cc1)C)(C)C
InChIKey: HFQMYSHATTXRTC-JTQLQIEISA-N
Synonyms: Amiflamine, 77518-07-1, Amiflamina, Amiflaminum, NE25WV9C8S, DTXSID00228222, 4-dimethylamino-alpha,2-dimethylphenethylamine, amiflamin, RefChem:111977, DTXCID20150713, FLA-336, 278-702-3, 4-[(2S)-2-aminopropyl]-N,N,3-trimethylaniline, Amiflamine [INN], Amiflaminum [Latin], Amiflamina [Spanish], Astra FLA 336, UNII-NE25WV9C8S, (S)-Amiflamine, FLA 336(+), (+)-FLA 336, AMIFLAMINE [WHO-DD], SCHEMBL198456, orb1740763, CHEMBL3989773, SCHEMBL29556826, EBC-06371, AKOS006272872, CS-0078261, NS00121897, EN300-1273176, Q4746184, (+)-4-(Dimethylamino)-alpha-2-dimethylphenethylamine, (+)-4-(DIMETHYLAMINO)-.ALPHA.-2-DIMETHYLPHENETHYLAMINE, Benzeneethanamine, 4-(dimethylamino)-alpha,2-dimethyl-, (S), Benzeneetahamine, 4-(dimethylamino)-alpha,2-dimethyl-, (alphaS)-
Theoretical properties:
molecular_formula: C12H20N2
molecular_weight: 192.30 g/mol
exact_mass: 192.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 29.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMIFLAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amiflamine (developmental code name FLA-336), also known (S)-2-methyl-4-(dimethylamino)amphetamine, is a reversible inhibitor of monoamine oxidase A (MAO-A), thereby being a RIMA, and, to a lesser extent, semicarbazide-sensitive amine oxidase (SSAO) inhibitor, as well as a serotonin releasing agent (SRA). It is a derivative of the phenethylamine and amphetamine families. The (+)-enantiomer is the active stereoisomer.
Amiflamine shows preference for inhibiting MAO-A in serotonergic relative to noradrenergic and dopaminergic neurons. In other words, at low doses, it can be used to selectively inhibit MAO-A enzymes in serotonin cells, whereas at higher doses it loses its selectivity. This property is attributed to amiflamine's higher affinity for the serotonin transporter over the norepinephrine and dopamine transporters, as transporter-mediated carriage is required for amiflamine to enter monoaminergic neurons.
Compound: Caroxazone
SMILES: O=C1Oc2c(cccc2)CN1CC(=O)N
InChIKey: KYCBWEZLKCTALM-UHFFFAOYSA-N
Synonyms: Caroxazone, 18464-39-6, Caroxazona, Carossazone, Caroxazonum, 2-Oxo-2H-1,3-benzoxazine-3(4H)-acetamide, F.I. 6654, FI-6654, 2H-1,3-Benzoxazine-3(4H)-acetamide, 2-oxo-, 807N226MNL, 2-(2-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)acetamide, DTXSID10171598, 2,3-dihydro-4H-1,3-benzoxazin-2-one-3-acetamide, RefChem:574708, 4H-3-methylcarboxamide-1,3-benzoxazin-2-one, DTXCID4094089, 242-345-1, 2-(2-oxo-4H-1,3-benzoxazin-3-yl)acetamide, Timostenil, Carossazone [DCIT], Caroxazone [USAN:INN], Caroxazonum [INN-Latin], Caroxazona [INN-Spanish], FI 6654, EINECS 242-345-1, 3-Acetamide-4H-1,3-benzoxazin-2-one, BRN 1216828, UNII-807N226MNL, 4H-3-Methylcarboxamide-3-benzoxazin-2-one, 4H-3-Carbamoylmethyl-1,3-benzoxazin-2-one, CAROXAZONE [MI], CAROXAZONE [INN], Caroxazone (USAN/INN), CAROXAZONE [USAN], CAROXAZONE [MART.], 4H-1,3-BENZOXAZIN-2-ONE, 3-ACETAMIDE, SCHEMBL49746, orb1702454, CHEMBL2104164, SCHEMBL30020763, CHEBI:134867, KYCBWEZLKCTALM-UHFFFAOYSA-N, GLXC-02868, TAA46439, EBC-06501, AKOS040746668, DB09254, NCGC00522199-02, HY-119774, CS-0077970, NS00026060, D03409, EN300-255083, 2-(2-Oxo-2H-1,3-benzoxazin-3(4H)-yl)acetamide, Q5045573, BRD-K92129045-001-01-6, Z1509385480
Theoretical properties:
molecular_formula: C10H10N2O3
molecular_weight: 206.20 g/mol
exact_mass: 206.06914219 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 72.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Caroxazone is a benzoxazine.
chembl: CAROXAZONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Caroxazone (Surodil, Timostenil) is an antidepressant which was formerly used for the treatment of depression but is now no longer marketed. It acts as a reversible monoamine oxidase inhibitor (RIMA) of both MAO-A and MAO-B subtypes, with five-fold preference for the latter.
Compound: Irilone
SMILES: O=c1c2c(O)c3OCOc3cc2occ1-c4ccc(O)cc4
InChIKey: NUGRQNBDTZWXTP-UHFFFAOYSA-N
Synonyms: Irilone, 41653-81-0, 5,4'-Dihydroxy-6,7-methylenedioxyisoflavone, CHEBI:5970, FB3FTT7LYK, DTXSID60415191, RefChem:923556, DTXCID50366042, Irolone, 9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one, 3-(4-Hydroxyphenyl)-5-hydroxy-6,7-(methylenebisoxy)-4H-1-benzopyran-4-one, CHEMBL3527329, Irilone (isoflavone), orb1680228, SCHEMBL12073700, 9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one, BDBM50088502, HY-N10172, LMPK12050383, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, AKOS040763532, FI12115, FS-8118, DA-54378, CS-0369126, Q6069737, 7-(4-Hydroxyphenyl)-9-oxidanyl-(1,3)dioxolo(4,5-g)chromen-8-one, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g]-1-benzopyran-8-one, 8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 9-hydroxy-7-(4-hydroxyphenyl)-, 9-Hydroxy-7-(4-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g][1]benzopyran-8-one, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, 9CI
Theoretical properties:
molecular_formula: C16H10O6
molecular_weight: 298.25 g/mol
exact_mass: 298.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 85.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 231 °C
Descriptions:
pubchem: Irilone is a hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. It has a role as a metabolite, an antineoplastic agent and an immunomodulator. It is an organic heterotricyclic compound, an oxacycle and a hydroxyisoflavone.
chebi: A hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Irilone is an isoflavone, a type of flavonoid. It can be found in Trifolium pratense (red clover), in Iris unguicularis and in Iris germanica.
Compound: 4776B compound
SMILES: O=c1c2c(occ1-c3cc(O)c(OC)cc3)cc(O)cc2O
InChIKey: FPIOBTBNRZPWJW-UHFFFAOYSA-N
Synonyms: 4776B compound, 4'-methoxy-3',5,7-trihydroxyisoflavone, RefChem:46824, Pratensein, 2284-31-3, 3'-hydroxybiochanin A, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one, 5,7,3'-trihydroxy-4'-methoxyisoflavone, 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one, D2CF8CJ6AP, 3',5,7-trihydroxy-4'-methoxyisoflavone, 3'-hydroxy-biochanin A, UNII-D2CF8CJ6AP, PRATENSEIN [MI], Orobol-4'-methyl ether, SCHEMBL73557, CHEBI:8359, CHEMBL252904, MT-8, orb1297233, SCHEMBL29349666, SCHEMBL29564983, GTPL11857, DTXSID60177388, HY-N7981, LMPK12050265, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-, AKOS040760647, EBC-616746, FP45953, MS-24320, CS-0138918, E88870, Q3401397, 5,7-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one
Theoretical properties:
molecular_formula: C16H12O6
molecular_weight: 300.26 g/mol
exact_mass: 300.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 272 - 273 °C
Descriptions:
pubchem: Pratensein is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a member of 4'-methoxyisoflavones and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pratensein(1-).
chebi: A member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position.
chembl: PRATENSEIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.