JAZL/ChemGist-CHON huggingface dataset:
Compound: Malvidin
SMILES: [o+]1c(c(O)cc2c1cc(O)cc2O)-c3cc(OC)c(O)c(c3)OC
InChIKey: KZMACGJDUUWFCH-UHFFFAOYSA-O
Synonyms: Malvidin, 10463-84-0, 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion, CHEBI:6674, 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol, DTXSID30146622, 3,5,7,4'-tetrahydroxy-3',5'-dimethoxyflavylium, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium, RefChem:925243, DTXCID6069113, 2-(4-hydroxy-3,5-dimethoxy-phenyl)chromene-3,5,7-triol, BRN 1691742, .malvidin, Malvidin [M+H]+, Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, acid anion, SCHEMBL21739, CHEMBL255753, SCHEMBL29406694, Flavylium, 3,4',5,7-tetrahydroxy-3',5'-dimethoxy-, acid anion, BDBM50276155, BDBM50347138, Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, LMPK12010004, NCGC00592213-01, NS00003033, C08716, Q137220, 3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-1-ium
Theoretical properties:
molecular_formula: C17H15O7+
molecular_weight: 331.30 g/mol
exact_mass: 331.08177781 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 100 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Malvidin is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has a role as a metabolite and a biological pigment. It is functionally related to a delphinidin. It is a conjugate acid of a malvidin(1-).
chebi: An anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'.
chembl: MALVIDIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Malvidin is an O-methylated anthocyanidin, the 3',5'-methoxy derivative of delphinidin. As a primary plant pigment, its glycosides are highly abundant in nature.
Compound: PREDNYLIDENE
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)CO)C(C[C@H]4[C@@H]3CC2)=C)C)(C)C=C1
InChIKey: WSVOMANDJDYYEY-CWNVBEKCSA-N
Synonyms: PREDNYLIDENE, Decortilen, 599-33-7, Prednilideno, Prednylidenum, Dacorsol, 16-Methyleneprednisolone, IF8PQP966U, Prednylidene [INN:BAN:DCF], DTXSID50208610, ST104, METHYLENPREDNISOLONE, (11-beta)-11,17,21-Trihydroxy-16-methylenepregna-1,4-diene-3,20-dione, Prednylidene (INN:BAN:DCF), Pred, RefChem:175810, DTXCID00131101, H02AB11, (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-13-methylidenetetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-3,6-dien-5-one, 209-964-9, 11beta,17,21-Trihydroxy-16-methylenepregna-1,4-diene-3,20-dione, Prednylidene (INN), PREDNYLIDENE [INN], (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one, UNII-IF8PQP966U, Prednylidenum [INN-Latin], Prednilideno [INN-Spanish], WSVOMANDJDYYEY-CWNVBEKCSA-N, EINECS 209-964-9, 16-Methylenprednisolon, PREDNYLIDENE [MI], SCHEMBL7568, PREDNYLIDENE [MART.], PREDNYLIDENE [WHO-DD], CHEMBL2105359, CHEBI:135572, Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-16-methylene-, DB13208, FP178223, D07230, Q7239696, 11beta,17,21-Trihydroxy-16-methylidenepregna-1,4-diene-3,20-dione, 11.BETA.,17,21-TRIHYDROXY-16-METHYLENEPREGNA-1,4-DIENE-3,20-DIONE, Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-16-methylene-, (11-beta)-
Theoretical properties:
molecular_formula: C22H28O5
molecular_weight: 372.5 g/mol
exact_mass: 372.19367399 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Prednylidene is a 21-hydroxy steroid.
chembl: PREDNYLIDENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Prednylidene is a glucocorticoid for systemic use.
Substitution at position 16 also leads to more potent corticosteroids. The additional steric bulk introduced by such substituents adjacent to the dihydroxyacetone side chain also protects that moiety against metabolic degradation.
Compound: Cortivazol
SMILES: O=C([C@]1(O)[C@@]2([C@H]([C@@H]3C=C(C4=Cc5n(-c6ccccc6)ncc5C[C@@]4([C@H]3[C@H](C2)O)C)C)C[C@H]1C)C)COC(=O)C
InChIKey: RKHQGWMMUURILY-UHRZLXHJSA-N
Synonyms: Cortivazol, 1110-40-3, Altim, NSC-80998, DTXSID40149442, YM183K0H63, NSC80998, RefChem:128110, DTXCID3071933, 11 beta,17 alpha,21-trihydroxy-6,16 alpha-dimethyl-2'-phenylpregna-2,4,6-trieno(3,2-c)pyrazol-20-one 21-acetate, 2-((1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo(11.7.0.0^(2,10).0^(4,8).0^(14,18))icosa-4(8),5,9,11-tetraen-17-yl)-2-oxoethyl acetate, 214-175-8, Dilaster, Idaltim, Cortivazolum, Cortivazol (USAN), Cortivasolo [DCIT], FDA 0492, CORTIVAZOL [USAN], H 3625, [2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate, Cortivasolo, Corticoid, Cortivazol [USAN:INN], Cortivazolum [INN-Latin], NSC 80998, EINECS 214-175-8, UNII-YM183K0H63, CORTIVAZOL [MI], CORTIVAZOL [INN], CORTIVAZOL [MART.], SCHEMBL4875, CORTIVAZOL [WHO-DD], 11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one 21-acetate, orb1702393, CHEMBL2105842, CHEBI:135820, EX-A7287, AKOS040746721, DB13003, 11beta,17alpha,21-Trihydroxy-6,16alpha-dimethyl-2'-phenylpregna-2,4,6-trieno(3,2-c)pyrazol-20-one 21-acetate, 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 11beta,17,21-trihydroxy-6,16alpha-dimethyl-2'-phenyl-, 21-acetate, 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 21-(acetyloxy)-11,17-dihydroxy-6,16-dimethyl-2'-phenyl-, (11beta,16alpha)-, NS00010494, D03594, Q2421270, 11,17,21-Trihydroxy-6,16-dimethyl-2-phenyl-2-pregna-2,4,6-trieno[3,2-c]pyrazol-20-one 21-acetate, 11.BETA.,17,21-TRIHYDROXY-6,16.ALPHA.-DIMETHYL-2'-PHENYL-2'H-PREGNA-2,4,6-TRIENO(3,2-C)PYRAZOL-20-ONE 21-ACETATE, 2'H-PREGNA-2,4,6-TRIENO(3,2-C)PYRAZOL-20-ONE, 21-(ACETYLOXY)-11,17-DIHYDROXY-6,16-DIMETHYL-2'-PHENYL-, (11.BETA.,16.ALPHA.)-, 2-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-oxoethyl acetate
Theoretical properties:
molecular_formula: C32H38N2O5
molecular_weight: 530.7 g/mol
exact_mass: 530.27807232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 39
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cortivazol is a steroid. It derives from a hydride of a pregnane.
chembl: CORTIVAZOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cortivazol is a high-affinity agonist ligand for the glucocorticoid receptor and consequently is classified as a glucocorticoid.
It is sometimes abbreviated "CVZ".
Compound: phenylglyoxal
SMILES: O=C(c1ccccc1)C=O
InChIKey: OJUGVDODNPJEEC-UHFFFAOYSA-N
Synonyms: phenylglyoxal, 2-oxo-2-phenylacetaldehyde, 1074-12-0, phenylethanedione, benzoylcarboxaldehyde, glyoxal, phenyl-, alpha-oxobenzeneacetaldehyde, Benzeneacetaldehyde, alpha-oxo-, DTXSID8025888, benzeneacetaldehyde, alpha-oxo-, monohydrate, N45G3015PA, NSC-26909, NSC-156299, DTXCID705888, RefChem:173067, 214-036-1, benzoylformaldehyde, Oxo(phenyl)acetaldehyde, MFCD00006959, Benzeneacetaldehyde, .alpha.-oxo-, Oxo-phenyl-acetaldehyde, 2-oxo-2-phenyl-acetaldehyde, NSC627436, CCRIS 966, 2-oxo-2-phenylethanal, EINECS 214-036-1, NSC 26909, 1-PHENYLETHANEDIONE, NSC 156299, BRN 1854721, Phenyl glyoxal, UNII-N45G3015PA, AI3-22132, Benzoyl formaldehyde, Phenylglyoxal treated BSA, Oxo(phenyl)acetaldehyde #, Phenylglyoxal treated casein, Benzeneacetaldehyde, a-oxo-, SCHEMBL57493, 4-07-00-02129 (Beilstein Handbook Reference), SCHEMBL144974, CHEMBL233632, SCHEMBL4945187, SCHEMBL9174266, SCHEMBL9499723, SCHEMBL11842230, CHEBI:88868, NSC26909, Tox21_200277, MSK178335, NSC156299, SBB068905, AKOS009031532, AB00817, EBC-618207, NSC-627436, NCGC00091619-01, NCGC00091619-02, NCGC00257831-01, AS-50086, SY047494, CAS-1074-12-0, DB-040753, NS00023460, P0652, EN300-33982, O10845, Q5934181, Z1954804411
Theoretical properties:
molecular_formula: C8H6O2
molecular_weight: 134.13 g/mol
exact_mass: 134.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phenylglyoxal is a member of phenylacetaldehydes.
chembl: PHENYLGLYOXAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenylglyoxal is the organic compound with the formula C6H5C(O)C(O)H.  It contains both an aldehyde and a ketone functional group.  It is yellow liquid when anhydrous but readily forms a colorless crystalline hydrate.  It has been used as a reagent to modify the amino acid, arginine. It has also been used to attach chemical payload (probes) to the amino acid citrulline and to peptides/proteins.
Compound: 10-Desacetylbaccatin III
SMILES: O=C1C2(C(C3(OC(=O)C)C(OC3)CC2O)C(OC(=O)c4ccccc4)C5(O)CC(C(=C(C1O)C5(C)C)C)O)C
InChIKey: YWLXLRUDGLRYDR-UHFFFAOYSA-N
Synonyms: 10-Desacetylbaccatin III, RefChem:1057218, (4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate, MLS002702103, NSC251677, 10-Deacetyl baccatin III, 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-,[2aR-(2aa,4b,4aa,6b,9a,11a,12a,12aa,12ba)]-, 92999-93-4, C29H36O10, 10-DAB III, MFCD00132913, Tetrol fr. Taxus Brevifolia, SCHEMBL432541, CHEMBL1713307, YWLXLRUDGLRYDR-UHFFFAOYSA-N, XGA01816, STL565984, AKOS015895539, AKOS024288610, AC-8253, LS-15262, NCI60_002012, PD013811, SMR001565671, 4-(acetyloxy)-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, (4-acetoxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate
Theoretical properties:
molecular_formula: C29H36O10
molecular_weight: 544.6 g/mol
exact_mass: 544.23084734 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 39
topological_polar_surface_area: 160 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.
Compound: hydroxycitric acid
SMILES: O=C(O)C(O)(C(O)C(=O)O)CC(=O)O
InChIKey: ZMJBYMUCKBYSCP-UHFFFAOYSA-N
Synonyms: hydroxycitric acid, 6205-14-7, Hydroxycitrate, 1,2-dihydroxypropane-1,2,3-tricarboxylic acid, Haes cpd, 1,2-Dihydroxy-1,2,3-propanetricarboxylic acid, 1,2,3-Propanetricarboxylic acid, 1,2-dihydroxy-, Hydroxycitric acid ethylenediamine salt, RefChem:906637, 8W94T9026R, 1,2-dihydroxypropane-1,2,3-tricarboxylicacid, Super CitriMax HCA 600SXS, Regulator, Hydroxycitric Acid (Technical Grade), C6H8O8, 3-C-Carboxy-2-deoxypentaric acid, 3-C-Carboxy-2-deoxypentaric Acid; 1,2-Dihydroxypropane-1,2,3-tricarboxylic Acid; Regulator;, Pentaric acid, 3-C-carboxy-2-deoxy-, GarciniaCambogiaExtract, SCHEMBL108615, orb1684535, CHEMBL2007728, DTXSID80863711, CHEBI:176344, ZMJBYMUCKBYSCP-UHFFFAOYSA-N, GAA20514, HY-N1437, MFCD02093093, AKOS015892847, NCGC00599719-01, FH147297, NCI60_037295, Hydroxycitric acid tripotassium monohydrate, CS-0016869, C22932, Q2823270, 1,2-Dihydroxy-1,2,3-propanetricarboxylic acid, 8CI
Theoretical properties:
molecular_formula: C6H8O8
molecular_weight: 208.12 g/mol
exact_mass: 208.02191721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 14
topological_polar_surface_area: 152 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydroxycitric acid is a carbonyl compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hydroxycitric acid (HCA) is a derivative of citric acid that is found in a variety of tropical plants including Garcinia cambogia and Hibiscus sabdariffa.
There are four isomers, (+)- and (-)-hydroxycitric acid, and (+)- and (-)-allo-hydroxycitric acid. The (-)-hydroxycitric acid isomer is the one found in Garcinia.
Compound: cyclopentadienide
SMILES: c1cc[cH-]c1
InChIKey: SINKOGOPEQSHQD-UHFFFAOYSA-N
Synonyms: cyclopentadienide, cyclopenta-2,4-dienide, CHEBI:36767, RefChem:1082669, cyclopentadienide anion, Cp(-), (C5H5)(-), 12127-83-2, 2,4-Cyclopentadienide, cyclopenta-2,4-dien-1-ide, 1,3-Cyclopentadiene, ion(1-), DTXSID601027108, SB40639, Q27116952
Theoretical properties:
molecular_formula: C5H5-
molecular_weight: 65.09 g/mol
exact_mass: 65.0391251595 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclopentadienide is a monocyclic arene. It derives from a hydride of a cyclopentadiene.
wikipedia: Sodium cyclopentadienide is an organosodium compound with the formula C5H5Na. The compound is often abbreviated as NaCp, where Cp− is the cyclopentadienyl anion. Sodium cyclopentadienide is a colorless solid, although samples often are pink owing to traces of oxidized impurities.
Compound: Karanjin
SMILES: O=c1c(OC)c(oc2c1ccc3c2cco3)-c4ccccc4
InChIKey: LKPQNZRGGNOPPU-UHFFFAOYSA-N
Synonyms: Karanjin, 521-88-0, 3-methoxy-2-phenylfuro[2,3-h]chromen-4-one, WV7IM0I02M, 3-Methoxy-2-phenyl-4H-furo[2,3-h]-1-benzopyran-4-one, NSC-335755, DTXSID20200106, 3-methoxy-2-phenyl-4H-furo(2,3-h)-1-benzopyran-4-one, 3-methoxy-2-phenylfuro(2,3-h)chromen-4-one, RefChem:150954, DTXCID80122597, 208-319-9, 3-methoxy-2-phenyl-4H-furo[2,3-h]chromen-4-one, Kranjin, MFCD00017406, 3-methoxy-2-phenyl-furo[2,3-h]chromen-4-one, NSC335755, 3-Methoxy-2-phenyl-4H-furo(2,3-h)(1)benzopyran-4-one, 7-Methoxy-8-phenylfurano[2,3-h]chromen-6-one, 3-methoxy-2-phenyl-4H-furo[2,3-h][1]benzopyran-4-one, 4H-Furo(2,3-h)-1-benzopyran-4-one, 3-methoxy-2-phenyl-, 4H-Furo[2,3-h]-1-benzopyran-4-one, 3-methoxy-2-phenyl-, UNII-WV7IM0I02M, EINECS 208-319-9, Karanjin (Standard), NSC 335755, Karanjin 100 microg/mL in Acetonitrile, KARANJIN [MI], FLAVONE (BOHLMAN), MLS001360608, BIDD:ER0513, SCHEMBL247164, CHEMBL208484, MEGxp0_001687, orb1304687, orb3139883, HY-N2534R, WLZ4719, CHEBI:166631, HMS3043B17, HY-N2534, TNP00046, 4H-Furo[2, 3-methoxy-2-phenyl-, BDBM50548261, LMPK12111542, AKOS016010124, EBC-616862, FM68027, KS-1474, NCGC00017182-01, NCGC00017182-02, NCGC00017182-03, NCGC00142418-01, AC-34768, SMR001223861, ST055657, SY231891, DB-052088, 3-methoxy-2-phenyluro[2,3-h]chromen-4-one, CS-0022805, NS00043273, AK-693/21087011, A1-03165, Q6368495
Theoretical properties:
molecular_formula: C18H12O4
molecular_weight: 292.3 g/mol
exact_mass: 292.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 48.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Karanjin is an extended flavonoid.
chembl: KARANJIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Karanjin is a furanoflavonol, a type of flavonoid. It is obtained from the seeds of the karanja tree (Millettia pinnata or Pongamia glabra Vent.), a tree growing wild in south India. Karanjin is an acaricide and insecticide.  Karanjin is reported to have nitrification inhibitory properties. Its formula was discovered by D. B. Limaye.
SMILES: OC(CCC[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C\3/C(=C)CC[C@@H](C3)O)/CCC2)CC1)C)C)(C)C
InChIKey: JWUBBDSIWDLEOM-WIFPIRAHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: DIHYDRALAZINE
SMILES: n1nc(NN)c2ccccc2c1NN
InChIKey: VQKLRVZQQYVIJW-UHFFFAOYSA-N
Synonyms: DIHYDRALAZINE, 484-23-1, 1,4-Dihydrazinophthalazine, Dihydrallazin, Dihydrallazine, Hypopresol, 1,4-dihydrazinylphthalazine, Dihydrazinophthalazine, Dihidralazina, Dihydralazinum, 2,3-Dihydro-1,4-phthalazinedione dihydrazone, C 7441, 1,4-Phthalazinedione, 2,3-dihydro-, dihydrazone, NSC-526654, PCU411F5L6, DTXSID0022935, DTXCID902935, NSC526654, Dihydrazinophthalazin, diidralazina, RefChem:133685, C02DB01, 207-605-0, Ophthazin, Dihydralazin, Nepresol, Nepresolin, Nepressol, Tonolysin, Cassella 532, (4-hydrazinylphthalazin-1-yl)hydrazine, 1,4-Dihydrazinonaphthalazine, NSC 526654, Phthalazine, 1,4-dihydrazino-, MFCD01250766, Dihydralazine (INN), NCGC00159421-02, NCGC00159421-03, (1Z)-4-hydrazinyl-1-hydrazinylidene-1,2-dihydrophthalazine, DIHYDRALAZINE [INN], phthalazinyl-1,4-dihydrazine, Dihydralazine [INN:BAN], Dihydralazinum [INN-Latin], Dihidralazina [INN-Spanish], CAS-484-23-1, CCRIS 7576, EINECS 207-605-0, BRN 0183442, 1,4-Dihydrazino-phthalazine, UNII-PCU411F5L6, (4-hydrazinophthalazin-1-yl)hydrazine, DIHYDRALAZINE [MI], Phthalazine,4-dihydrazino-, 1,4-dihydraziny-phthalazine, 1,4-dihydrazineylphthalazine, 1,4-Dihydrazinyl-phthalazine, 5-25-17-00465 (Beilstein Handbook Reference), CHEMBL35505, SCHEMBL149629, 1,4-bis(hydrazino)phthalazine, DIHYDRALAZINE [WHO-DD], SCHEMBL14318435, SCHEMBL27412737, SCHEMBL29484435, SCHEMBL29851127, 1, 2,3-dihydro-, dihydrazone, CHEBI:134841, GLXC-25007, Tox21_111653, BDBM50088433, EBC-26166, SBB057529, AKOS006276458, AKOS025393367, AKOS030240650, Tox21_111653_1, DB12945, FO26573, GS-0013, DB-002370, CS-0452869, NS00003492, ST51005791, D07170, 1,4-dihydrazono-1,2,3,4-tetrahydrophthalazine, EN300-8589194, AE-641/40262237, Q408370, SR-01000944956, SR-01000944956-1, Ophthazin; Dihydralazin; Dihydrallazin; (4-Hydrazinylphthalazin-1-yl)hydrazine
Theoretical properties:
molecular_formula: C8H10N6
molecular_weight: 190.21 g/mol
exact_mass: 190.09669434 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydralazine is a member of phthalazines.
chembl: DIHYDRALAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Dihydralazine is a prescription drug with antihypertensive properties. It functions by combating the effects of adrenaline, and by expanding the blood vessels so as to enable smoother flow of blood by decreasing the pressure. It is generally administered orally, and is available in the form of tablets. It belongs to the hydrazinophthalazine chemical class. It has very similar effects to hydralazine.
Compound: pristanic acid
SMILES: O=C(O)C(CCCC(CCCC(CCCC(C)C)C)C)C
InChIKey: PAHGJZDQXIOYTH-UHFFFAOYSA-N
Synonyms: pristanic acid, 1189-37-3, 2,6,10,14-Tetramethylpentadecanoic acid, 2,6,10,14-tetramethyl-pentadecanoic acid, 5FMQ2908AP, CHEBI:51340, Pentadecanoic acid, 2,6,10,14-tetramethyl-, DTXSID00862584, RefChem:176030, DTXCID50811325, 2,6,10, 14-tetramethylpentadecanoic acid, Pentadecanoic acid,2,6,10,14-tetramethyl-, pristanic acid-d3, PRISTANIC ACID (2-methyl-D3), (2S,6R,10R)-pristanic acid, Pristaninsaeure, acido pristanico, acide pristanique, (2S)-pristanic acid, UNII-5FMQ2908AP, SCHEMBL716925, orb1983482, CHEMBL1316599, PAHGJZDQXIOYTH-UHFFFAOYSA-N, IFC92014, MFCD05664739, Pristanate:(2S,6R,10R)-pristanate, LMPR0104010022, 2,6,10,14-tetramethylpentadecylic acid, NCGC00167589-01, 2,6,10,14-Tetramethyl-pentadecansaeure, DB-255993, HY-113024, CS-0059377, NS00124270, Q2057079, (2S,6R,10R)-2,6,10,14-tetramethylpentadecanoate
Theoretical properties:
molecular_formula: C19H38O2
molecular_weight: 298.5 g/mol
exact_mass: 298.287180451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 13
heavy_atom_count: 21
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pristanic acid is a branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions. It has a role as a human metabolite. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a pristanate.
chebi: A branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pristanic acid (2,6,10,14-tetramethylpentadecanoic acid) is a terpenoid acid present at micromolar concentrations in the blood plasma of healthy individuals. It is also found in the lipids from many sources such as freshwater sponges, krill, earthworms, whales, human milk fat, bovine depot fat, butterfat, or Californian petroleum. It is usually present in combination with phytanic acid. In humans, pristanic acid is obtained from two sources: either directly from the diet or as the alpha oxidation product of phytanic acid. At physiological concentrations pristanic acid is a natural ligand for peroxisome proliferator-activated receptor alpha (PPARα). In liver, pristanic acid is degraded by peroxisomal beta oxidation to propionyl-CoA. Together with phytanic acid, pristanic acid accumulates in several inherited disorders such as Zellweger syndrome. 
The salts and esters of pristanic acid are called pristanates.
Pristanic acid was first isolated from butterfat by R. P. Hansen and J. D. Morrison in 1964. The name of the substance is derived from pristane (2,6,10,14-tetramethylpentadecane), the corresponding hydrocarbon. Pristane was isolated from shark liver and was named after Latin pristis, "shark".