JAZL/ChemGist-CHON huggingface dataset:
Compound: Henicosanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCC
InChIKey: CKDDRHZIAZRDBW-UHFFFAOYSA-N
Synonyms: Henicosanoic acid, HENEICOSANOIC ACID, 2363-71-5, n-Heneicosanoic acid, heneicosylic acid, NRY04FUK8H, C21:0, DTXSID0021595, CHEBI:39248, RefChem:783524, DTXCID801595, 219-113-3, Heneicosanic acid, MFCD00002805, Heneicosanoate, heneicosoic acid, Heneicosanate, Henicosanoicacid, n-Heneicosanoate, n-heneicosylic acid, n-henicosanoic acid, EINECS 219-113-3, Henicosanoic acid #, UNII-NRY04FUK8H, SCHEMBL63618, Heneicosanoic acid (Standard), SCHEMBL251008, orb1301982, orb3025483, SCHEMBL1259670, SCHEMBL9352278, SCHEMBL9615675, CHEMBL1172909, FA 21:0a, MSK1720, LMFA01010021, SBB061356, AKOS015893024, EBC-616104, FA 21:0, Heneicosanoic acid, analytical standard, HY-121447R, AS-56877, BP-14050, SY051526, DB-046209, HY-121447, CS-0082055, H0010, NS00021068, ST51047378, T72126, Q911218, BA927389-7F05-42E2-ADA5-59C0A171ABB2, 87K
Theoretical properties:
molecular_formula: C21H42O2
molecular_weight: 326.6 g/mol
exact_mass: 326.318480578 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 19
heavy_atom_count: 23
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 74 - 76 °C
Descriptions:
pubchem: Henicosanoic acid is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a henicosanoate.
chebi: A long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid.
chembl: HENEICOSANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lupinus mutabilis is a species of lupin grown in the Andes, mainly for its edible bean.  Vernacular names include tarwi (in Quechua II, pronounced tarhui), chocho, altramuz, Andean lupin, South American lupin, Peruvian field lupin, and pearl lupin. Its nutrient-rich seeds are high in protein, as well as a good source for cooking oil. However, their bitter taste has made L. mutabilis relatively unknown outside the Andes, though modern technology makes removing the bitter alkaloids easier. Like other species of lupin beans, it is expanding in use as a plant-based protein source.
Compound: HEPTACOSANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: VXZBFBRLRNDJCS-UHFFFAOYSA-N
Synonyms: HEPTACOSANOIC ACID, 7138-40-1, Carboceric acid, C27:0, 9J1CDT7DOJ, EINECS 230-436-9, DTXSID5075070, CHEBI:78710, heptacosanoate;hydron, RefChem:783590, DTXCID8047000, 230-436-9, MFCD00014029, HeptacosanoicAcid, UNII-9J1CDT7DOJ, n-Heptacosanoic Acid, C26H53COOH, SCHEMBL159308, orb2281174, orb3025481, SCHEMBL11657049, LMFA01010027, MSK159771, AKOS015839867, FA 27:0, HY-W127566, AS-57029, FA(27:0), Heptacosanoic acid, ~99% (capillary GC), DB-055520, CS-0185788, H0971, NS00043169, T72867, F801745, Q15410999, 563CBB30-089B-45E1-BE24-439806FB6FF4
Theoretical properties:
molecular_formula: C27H54O2
molecular_weight: 410.7 g/mol
exact_mass: 410.412380961 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 25
heavy_atom_count: 29
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Heptacosanoic acid is a C27, very long straight-chain, saturated fatty acid. It has a role as a plant metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptacosanoate.
chebi: A C<small><sub>27</sub></small>, very long straight-chain, saturated fatty acid.
wikipedia: Carboceric acid, or heptacosanoic acid or heptacosylic acid, is a 27-carbon long-chain saturated fatty acid with the chemical formula CH3(CH2)25COOH. Its name derives from a combination of the word "Carbon" and κηρός (Keros), meaning beeswax or honeycomb in Ancient Greek, since the acid can be found in the mineral ozokerite, also known as ozocerite.
Compound: NONACOSANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: IHEJEKZAKSNRLY-UHFFFAOYSA-N
Synonyms: NONACOSANOIC ACID, 4250-38-8, n-Nonacosanoic acid, PD7M4BT88J, CHEBI:84867, DTXSID60195284, RefChem:1092494, DTXCID70117775, 224-210-9, NONACOSANOICACID, MFCD00057830, nonacosanoate, C29:0, nonacosylic acid, UNII-PD7M4BT88J, motanic acid, n-Nonacosanoate, EINECS 224-210-9, LMFA01010029, C28H57COOH, orb3029164, SCHEMBL2053632, SCHEMBL9615680, MSK159773, AKOS015839874, FA 29:0, HY-W127481, AS-56891, SY054964, CS-0185709, N0662, NS00031193, T72463, Q15425769, C3835646-6D3D-4B9E-9E22-E3B396F10F87
Theoretical properties:
molecular_formula: C29H58O2
molecular_weight: 438.8 g/mol
exact_mass: 438.44368109 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 27
heavy_atom_count: 31
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nonacosanoic acid is a very long-chain fatty acid comprising of 29 carbon atoms. It has a role as a plant metabolite. It is a prostaglandin A1 and a straight-chain saturated fatty acid.
chebi: A very long-chain fatty acid comprising of 29 carbon atoms.
wikipedia: Nonacosylic acid, or nonacosanoic acid, is a 29-carbon long-chain saturated fatty acid with the chemical formula CH3(CH2)27COOH.
Compound: 6H-benzo[cd]pyren-6-one
SMILES: O=C1c2c3c4c(ccc3ccc2)ccc5c4c1ccc5
InChIKey: CLIKSBRDCNSYNO-UHFFFAOYSA-N
Synonyms: 6H-benzo[cd]pyren-6-one, 3074-00-8, 6H-BENZO(CD)PYREN-6-ONE, CCRIS 3172, UNII-M9WAZ0827H, NSC 74892, M9WAZ0827H, NSC-74892, DTXSID60184759, RefChem:105381, DTXCID50107250, CLIKSBRDCNSYNO-UHFFFAOYSA-N, Naphthanthrone, Naphthanthrone (VAN), BENZO (c,d) PYREN-6-ONE (purity), pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),9,11(16),12,14-nonaen-19-one, NSC74892, Benzo[cd]pyren-6-one, NCIOpen2_003980, SCHEMBL28818195, SCHEMBL29762006, DB-047887, NS00075576, Q15425801, 6H-Benzo[cd]pyren-6-one, BCR(R) certified Reference Material
Theoretical properties:
molecular_formula: C19H10O
molecular_weight: 254.3 g/mol
exact_mass: 254.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Naphthanthrone is an organic carbon based molecule formed of five rings, of which four are benzene rings, joined in the shape of the Olympic rings.
The compound can be synthesized by the condensation of pyrene and glycerol in sulfuric acid. Its crystals belong to the orthorhombic crystal system.
Compound: PD054922
SMILES: O1c2c(O)ccc3c2C45C1c6[nH]c7cc(NC(=N)N)ccc7c6CC4(O)C(N(CC8CC8)CC5)C3
InChIKey: XDKOGAAFSBGLBO-UHFFFAOYSA-N
Synonyms: PD054922
Theoretical properties:
molecular_formula: C27H29N5O3
molecular_weight: 471.5 g/mol
exact_mass: 471.22703980 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 35
topological_polar_surface_area: 133 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 9-Carboxymethoxymethylguanine
SMILES: O=c1[nH]c(nc2c1ncn2COCC(=O)O)N
InChIKey: MICNQLKUSOVNNG-UHFFFAOYSA-N
Synonyms: 9-Carboxymethoxymethylguanine, 80685-22-9, CMMG, N28227W35C, DTXSID40230501, Acetic acid, ((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)-, RefChem:107785, DTXCID00152992, 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid, 2-((2-Amino-6-oxo-1H-purin-9(6H)-yl)methoxy)acetic acid, 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]acetic acid, Acetic acid,2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-, Carboxy-acyclovir, 9-Carboxymethoxymethylguanine-13C2,15N, [(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)methoxy]acetic acid, UNII-N28227W35C, Acetic acid, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-; Acetic acid, [(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]- (9CI); 9-Carboxymethoxymethylguanine, Aciclovir Impurity 23, C8H9N5O4, orb1690249, 2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]acetic acid, CHEMBL1256485, SCHEMBL22799102, CHEBI:180454, FDA68522, AKOS030255078, AKOS040758357, DA-60620, HY-137181, CS-0136963, NS00009477, Q15405288, ACETIC ACID, 2-((2-AMINO-1,6-DIHYDRO-6-OXO-9H-PURIN-9-YL)METHOXY)-
Theoretical properties:
molecular_formula: C8H9N5O4
molecular_weight: 239.19 g/mol
exact_mass: 239.06545379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 9-Carboxymethoxymethylguanine is an oxopurine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 9-Carboxymethoxymethylguanine (CMMG) is a compound which is known as the principal metabolite of the antiviral medication aciclovir (and its prodrug valaciclovir), and has been suggested as the causative agent in the neuropsychiatric side effects sometimes associated with these medications. These are mainly suffered by patients with kidney failure or otherwise decreased kidney function, and can include psychotic reactions, hallucinations, and rarely more complex disorders such as Cotard delusion. Patients suffering these symptoms following aciclovir treatment were found to have much higher levels of CMMG than normal, and since this is the first time Cotard delusion has been linked to a drug as a side effect, this discovery may be useful in the study of Cotard delusion and its treatment.
Compound: Glycidic acid
SMILES: O=C(O)C1OC1
InChIKey: OTGHWLKHGCENJV-UHFFFAOYSA-N
Synonyms: Glycidic acid, 503-11-7, Oxiranecarboxylic acid, KF67YQ22DH, RefChem:143823, 207-961-7, Ethoxypropionic acid, Oxirane-2-carboxylic acid, 2-Oxiranecarboxylic acid, Epoxypropionic acid, MFCD09833608, (R)-oxirane-2-carboxylic acid, 2-Oxiranecarboxylicacid, 115005-76-0, Oxirane-?2-?carboxylic Acid, Epihydrinic acid; Ethylene oxide-carboxylic acid; Propanoic acid, 2,3-epoxy-, Glycidicacid, MFCD04973482, epoxypropionicacid, oxirane carboxylic, EINECS 207-961-7, 2-Oxiranecarboxylicacid,(2R)-,potassiumsalt, CHEMBL35308, Ethylene oxide-carboxylic acid, SCHEMBL300712, SCHEMBL3376146, SCHEMBL27601609, (2s)-oxirane-2-carboxylic acid, DTXSID70964569, AKOS006381243, SY289468, DB-071164, NS00124179, Q15411014
Theoretical properties:
molecular_formula: C3H4O3
molecular_weight: 88.06 g/mol
exact_mass: 88.016043985 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 49.8 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: Glycidic acid is an organic compound that has both epoxide and carboxylic acid functions. It may be prepared by the oxidation of glycidol, or by the epoxidation of acrylic acid. This compound is commercially available as well.
Compound: Anagliptin
SMILES: O=C(NCC(NCC(=O)N1[C@H](C#N)CCC1)(C)C)c2cnc3cc(nn3c2)C
InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N
Synonyms: Anagliptin, 739366-20-2, suiny, sk-0403, Anagliptina, Anagliptine, (S)-N-(2-((2-(2-Cyanopyrrolidin-1-yl)-2-oxoethyl)amino)-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide, CWP-403, N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide, K726J96838, DTXSID401045689, Pyrazolo(1,5-a)pyrimidine-6-carboxamide, N-(2-((2-((2S)-2-cyano-1-pyrrolidinyl)-2-oxoethyl)amino)-2-methylpropyl)-2-methyl-, N-(2-((2-((2S)-2-CYANOPYRROLIDIN-1-YL)-2-OXOETHYL)AMINO)-2-METHYLPROPYL)-2-METHYLPYRAZOLO(1,5-A)PYRIMIDINE-6-CARBOXAMIDE, N-[2-({2-[(2s)-2-Cyanopyrrolidin-1-Yl]-2-Oxoethyl}amino)-2-Methylpropyl]-2-Methylpyrazolo[1,5-A]pyrimidine-6-Carboxamide, anagliptinum, (S)-N-(2-((2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl)amino)-2-methylpropyl)-2-methylpyrazolo(1,5-a)pyrimidine-6-carboxamide, RefChem:558016, DTXCID201527613, N-(2-((2-((2S)-2-cyanopyrrolidin-1-yl)-2-oxoethyl)amino)-2-methylpropyl)-2-methyl pyrazolo(1,5-a)pyrimidine-6-carboxamide hydrochloride, Anagliptin [INN], MFCD19443729, CHEMBL1929396, N-[2-[[2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide, C19H25N7O2, CHEMBL1929387, UNII-K726J96838, N-[2-[[2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide; N-[2-([2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl]amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide; Suiny, ANAGLIPTIN [MI], Anagliptin (JAN/INN), ANAGLIPTIN [JAN], ANAGLIPTIN [WHO-DD], SCHEMBL905393, orb1300040, GTPL11582, CHEBI:136043, LDXYBEHACFJIEL-HNNXBMFYSA-N, BDBM50359366, s5909, SK0403, AKOS027325601, CS-4510, DB12417, FA31542, compound 4a [PMID: 22019046], NCGC00484798-01, DA-70834, HY-14877, MS-26302, N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]amino]-2-methyl-propyl]-2-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide, NS00072938, D09780, BRD-K05355328-001-01-1, Q15269682
Theoretical properties:
molecular_formula: C19H25N7O2
molecular_weight: 383.4 g/mol
exact_mass: 383.20697307 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Anagliptin is an amino acid amide.
chembl: ANAGLIPTIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Anagliptin (INN; trade name Suiny) is a pharmaceutical drug for the treatment of type 2 diabetes mellitus.  It is approved for use in Japan.  It belongs to the class of anti-diabetic drugs known as dipeptidyl peptidase-4 inhibitors or "gliptins".
Compound: 4-Hydroxyphenylacetone
SMILES: O=C(Cc1ccc(O)cc1)C
InChIKey: VWMVAQHMFFZQGD-UHFFFAOYSA-N
Synonyms: 4-Hydroxyphenylacetone, 770-39-8, DTXSID40427095, RefChem:524063, DTXCID80377929, 616-432-3, 1-(4-hydroxyphenyl)propan-2-one, 1-(4-hydroxyphenyl)acetone, 1-(4-Hydroxyphenyl)-2-propanone, MFCD00210439, 2-Propanone, 1-(4-hydroxyphenyl)-, 4-Acetonylphenol, p-hydroxyphenylacetone, 4-Hydroxybenzyl methyl ketone, 7K79N2OO7F, CHEMBL1090553, 1-(p-Hydroxyphenyl)-2-propanone, (4-hydroxyphenyl)acetone, 4-hydroxyphenyl acetone, 4-hydroxyphenylpropanone, SCHEMBL4455, 4-hydroxyphenylpropan-2-one, UNII-7K79N2OO7F, 4-hydroxyphenyl propan-2-one, 4-hydroxyphenyl-propan-2-one, (4-hydroxyphenyl)propan-2-one, orb3023245, SCHEMBL5536012, SCHEMBL9776422, SCHEMBL28187249, VWMVAQHMFFZQGD-UHFFFAOYSA-N, 1-(4-hydroxyphenyl)-propan-2-one, 1-(4-hydroxy-phenyl)-propan-2-one, BDBM50315101, AKOS005257889, AC-5623, EBC-612870, FH67251, FS-4052, SY020902, DB-056172, H1249, NS00126163, ST50824208, EN300-65035, D91021, F079222, Q15634197
Theoretical properties:
molecular_formula: C9H10O2
molecular_weight: 150.17 g/mol
exact_mass: 150.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 37.3 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: 4-Hydroxyphenylacetone is the para-hydroxy analog of phenylacetone, an inactive metabolite of amphetamine in humans.  When it occurs as a metabolite of amphetamine, it is produced directly from the inactive metabolite phenylacetone.
Compound: Metadoxine
SMILES: O=C1N[C@H](C(=O)O)CC1.Oc1c(c(cnc1C)CO)CO
InChIKey: RYKKQQUKJJGFMN-HVDRVSQOSA-N
Synonyms: Metadoxine, 74536-44-0, Metasin, EJQ7M98H5J, PYRIDOXINE PYROGLUTAMATE, DTXSID80996053, Metadoxyl, RefChem:156764, DTXCID701423074, 277-913-8, Metadoxil, Metadoxin, MFCD08704232, (5-hydroxy-6-methylpyridine-3,4-diyl)dimethanol (S)-5-oxopyrrolidine-2-carboxylate, 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid, (2S)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol, EINECS 277-913-8, UNII-EJQ7M98H5J, Alcoliv, s5060, Metadoxil (TN), L-Proline, 5-oxo-, compd. with 5-hydroxy-6-methyl-3,4-pyridinedimethanol (1:1); 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, compd. with 5-oxo-L-proline (1:1); Alcoliv; Metadoxil; Metadoxine; Metasin, Metadoxine Impurity 1, METADOXINE [MART.], 5-Oxo-L-proline, compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1), METADOXINE [WHO-DD], orb1304362, SCHEMBL27859030, RYKKQQUKJJGFMN-HVDRVSQOSA-N, 5-Hydroxy-6-methyl-3,4-pyridinedimethanol, 5-Oxo-L-proline, HY-B1898, EBC-14417, AKOS015913487, CCG-267444, FM25121, KS-5225, 5-Oxo-L-proline compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1), SY317381, CS-0013958, NS00089676, NS00092457, D08186, D70320, EN300-7373245, Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat, 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid, (2S)-5-Hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid--4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol (1/1)
Theoretical properties:
molecular_formula: C13H18N2O6
molecular_weight: 298.29 g/mol
exact_mass: 298.11648630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 140 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Metadoxine, also known as pyridoxine-pyrrolidone carboxylate, is a drug used to treat chronic and acute alcohol intoxication. Metadoxine accelerates alcohol clearance from the blood.
Metadoxine is an ion pair salt of pyridoxine and pyrrolidone carboxylate (PCA). Pyridoxine (vitamin B6) is a precursor of coenzymes including pyridoxal 5’-phosphate (PLP), which accelerates the metabolic degradation of ethanol and prevents adenosine triphosphate (ATP) inactivation by acetaldehyde. Pyridoxal phosphate dependent enzymes also play a role in the biosynthesis of four important neurotransmitters: serotonin (5-HT), epinephrine, norepinephrine and GABA: see vitamin B6 functions.
Compound: 5,2',4'-trihydroxy-6,7,5'-trimethoxyflavone
SMILES: O=c1c2c(O)c(OC)c(OC)cc2oc(c1)-c3c(O)cc(O)c(c3)OC
InChIKey: IZWKTABKAJGBFW-UHFFFAOYSA-N
Synonyms: 5,2',4'-trihydroxy-6,7,5'-trimethoxyflavone, RefChem:113749, Arcapillin, 83162-82-7, 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one, 2-(2,4-DIHYDROXY-5-METHOXYPHENYL)-5-HYDROXY-6,7-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE, S53LT52TKY, 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-, UNII-S53LT52TKY, orb1701178, SCHEMBL8814714, CHEBI:81339, DTXSID001003170, LMPK12111282, AKOS040747840, DA-71025, HY-121020, CS-0079291, C17787, 2',4',5-trihydroxy-5',6,7-trimethoxyflavone, 5,2',4'-trihydroxy-6,7,5'-trimethoxy flavone, Q15634194, 2-(2,4-dihydroxy-5-methoxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one, 2-(2,4-Dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one
Theoretical properties:
molecular_formula: C18H16O8
molecular_weight: 360.3 g/mol
exact_mass: 360.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Arcapillin is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It is functionally related to a flavone.
chebi: A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively.
Compound: Morelloflavone
SMILES: O=c1c2c(oc(c1)-c3cc(O)c(O)cc3)c(c(O)cc2O)[C@H]4C(=O)c5c(cc(O)cc5O)O[C@@H]4c6ccc(O)cc6
InChIKey: GFWPWSNIXRDQJC-LMSSTIIKSA-N
Synonyms: Morelloflavone, AX3GA2TK7M, 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, 8-((2S,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, RefChem:159704, Fukugetin, Morelloflavone, (-)-, XH2KXX2C5D, 1414943-37-5, [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2'-(3,4-dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S,3R)-, 8-((2S,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-3-yl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, (2S,3R)-2'-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)(3,8'-bi-4H-1-benzopyran)-4,4'-dione, (2S,3R)-2'-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione, (3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2'-(3,4-dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S,3R)-, UNII-AX3GA2TK7M, UNII-XH2KXX2C5D, SCHEMBL2383075, CHEMBL1215433, DTXSID60168574, BDBM50478419, DA-55637, FM137793, AK-693/40757284, Q15634193, (2S,3R)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H,4'H-[3,8'-bi-1-benzopyran]-4,4'-dione, (3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2'-(3,4-dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S-trans)-, 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one, 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Theoretical properties:
molecular_formula: C30H20O11
molecular_weight: 556.5 g/mol
exact_mass: 556.10056145 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 3
heavy_atom_count: 41
topological_polar_surface_area: 194 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A  biflavonoid found in <em>Rheedia edulis</em> and <em>Garcinia livingstonei</em>.
chembl: MORELLOFLAVONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Morelloflavone, an isolate of Garcinia dulcis, belongs to the family of biflavonoids and is an inhibitor of HMG-CoA reductase.
Compound: CHEMBL2087608
SMILES: O=c1c2c(oc3c1ccc(c3O)O)c4c(OC(C)(C)CC4)cc2O
InChIKey: NNWFEKLCJFLWGN-UHFFFAOYSA-N
Synonyms: CHEMBL2087608, SCHEMBL29808479, Q15634192
Theoretical properties:
molecular_formula: C18H16O6
molecular_weight: 328.3 g/mol
exact_mass: 328.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ISOJACAREUBIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.