JAZL/ChemGist-CHON huggingface dataset:
Compound: (-)-Tortuosamine
SMILES: O(c1c(OC)ccc(c1)[C@@]2(Cc3c(nccc3)CC2)CCNC)C
InChIKey: QFRVOGLOHJOHAY-HXUWFJFHSA-N
Synonyms: (-)-Tortuosamine, CHEBI:31030, 2-[(6S)-6-(3,4-dimethoxyphenyl)-7,8-dihydro-5H-quinolin-6-yl]-N-methylethanamine, 2-[(6S)-6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]-N-methylethanamine, 2-((6S)-6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinolin-6-yl)-N-methylethanamine, 2-((6S)-6-(3,4-dimethoxyphenyl)-7,8-dihydro-5H-quinolin-6-yl)-N-methylethanamine, RefChem:67977, 35722-04-4, (+)-Tortuosamine, Tortuosamine, Tortuosamine, (+)-, 4C3RW3LZ4X, UNII-4C3RW3LZ4X, 51934-13-5, (6S)-6-(3,4-Dimethoxyphenyl)-5,6,7,8-tetrahydro-N-methyl-6-quinolineethanamine, 6-Quinolineethanamine, 6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-N-methyl-, (6S)-, SCHEMBL29696921, DTXSID601045659, Q15427874
Theoretical properties:
molecular_formula: C20H26N2O2
molecular_weight: 326.4 g/mol
exact_mass: 326.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (-)-tortuosamine is 5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum). It has a role as a plant metabolite.
chebi: 5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (<i>S</i> configuration). It is found in the herb kanna (<em>Sceletium tortuosum</em>).
wikipedia: Tortuosamine is an alkaloid found in Sceletium tortuosum. Tortuosamine is a Serotonin reuptake inhibitor (SRI). Tortuosamine is a MAO-B inhibitor, that means it blocks the enzyme that breaks down dopamine in the brain resulting in increased dopamine levels when consumed, either orally, smoked, or snorted. The 3 other main alkaloids found in Sceletium tortuosum are, Mesembrine, Mesembrenone, and Mesembranol.
Compound: Diphenidine
SMILES: N1(C(c2ccccc2)Cc3ccccc3)CCCCC1
InChIKey: JQWJJJYHVHNXJH-UHFFFAOYSA-N
Synonyms: Diphenidine, 1-(1,2-diphenylethyl)piperidine, 36794-52-2, H8Q4VPL82Y, Piperidine, 1-(1,2-diphenylethyl)-, J2.366.921H, DTXSID50724547, RefChem:134638, DTXCID60995640, UNII-H8Q4VPL82Y, SCHEMBL3715253, CHEMBL4303426, CHEBI:104234, 1-(1,2-diphenyl-ethyl)piperidine, NS00017546, (+)-1-(1,2-DIPHENYLETHYL)PIPERIDINE, C22733, BRD-A86415025-050-01-0, BRD-A86415025-103-01-7, Q15708284
Theoretical properties:
molecular_formula: C19H23N
molecular_weight: 265.4 g/mol
exact_mass: 265.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-(1,2-diphenylethyl)piperidine is a stilbenoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diphenidine (1,2-DEP, DPD, DND) is a dissociative anesthetic that has been sold as a designer drug.
Diphenidine was first synthesized in 1924 using a Bruylants reaction similar to the one later employed in the discovery of phencyclidine in 1956. Following the 2013 UK ban on arylcyclohexylamines, diphenidine and the related compound methoxphenidine emerged on the grey market. Anecdotal reports indicate that high doses of diphenidine can produce "bizarre somatosensory phenomena and transient anterograde amnesia."
Compound: liberine
SMILES: O=c1n(c(OC)nc2c1[nH]c(=O)n2C)C
InChIKey: IDVFNSHOEYLXJD-UHFFFAOYSA-N
Synonyms: liberine, 56119-16-5, 9W7FN2S6JX, 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione, DTXSID301045662, RefChem:1088451, DTXCID001527586, 1H-Purine-6,8-dione, 7,9-dihydro-2-methoxy-1,9-dimethyl-, 7,9-Dihydro-2-methoxy-1,9-dimethyl-1H-purine-6,8-dione, O2,1,9-trimethyluric acid, 2-methoxy-1,9-dimethyl-6,7,8,9-tetrahydro-1H-purine-6,8-dione, O(2),1,9-trimethylurate, O(2),1,9-trimethyluric acid, SCHEMBL17025973, GCA11916, Q15426235, 2-methoxy-1,9-dimethyl-7,9-dihydro-1 h-purine-6,8-dione, 8-Hydroxy-2-methoxy-1,9-dimethyl-6,9-dihydro-1H-purin-6-one, O2,1,9-Trimethyluric Acid; 7,9-Dihydro-2-methoxy-1,9-dimethyl-1H-purine-6,8-dione; 2-Methoxy-1,9-dimethyl-1H-purine-6,8(7H,9H)-dione
Theoretical properties:
molecular_formula: C8H10N4O3
molecular_weight: 210.19 g/mol
exact_mass: 210.07529019 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 74.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Liberine, also referred to as O(2),1,9-trimethyluric acid, is a purine alkaloid. It is an isolate of coffee beans, tea, kola nuts, guarana, cocoa beans and yerba mate.
Compound: methylliberine
SMILES: O=c1n(c(OC)nc2c1n(c(=O)n2C)C)C
InChIKey: ZVQXCXPGLSBNCX-UHFFFAOYSA-N
Synonyms: methylliberine, 51168-26-4, RY9AJC5PA7, DTXSID401045665, RefChem:925801, DTXCID401527588, Caffeine Impurity 7, 2-Methoxy-1,7,9-trimethyl-7,9-dihydro-1H-purine-6,8-dione, N-Methylliberine, 2-methoxy-1,7,9-trimethylpurine-6,8-dione, 1,2,7,9-Tetramethyluric acid, 2-methoxy-1,7,9-trimethyl-6,7,8,9-tetrahydro-1H-purine-6,8-dione, Purine-6,8(1H,9H)-dione, 2-methoxy-1,7,9-trimethyl-, 7,9-Dihydro-2-methoxy-1,7,9-trimethyl-1H-purine-6,8-dione, UNII-RY9AJC5PA7, Methylliberine [WHO-DD], orb2695107, orb2695353, O(2),1,7,9-tetramethylurate, SCHEMBL28456121, BCA16826, O(2),1,7,9-tetramethyluric acid, MFCD33402068, SY273070, CS-0133882, 2-methoxy-1,7,9-trimethyl-purine-6,8-dione, E81651, F864185, Q15425830, 2-Methoxy-1,7,9-trimethyl-1H-purine-6,8(7H,9H)-dione, B2694-342866, N-Methylliberine; 1,2,7,9-Tetramethyluric Acid; 2-Methoxy-1,7,9-trimethylpurine-6,8(1H,9H)-dione; O2,1,2,7,9-Tetramethyluric Acid
Theoretical properties:
molecular_formula: C9H12N4O3
molecular_weight: 224.22 g/mol
exact_mass: 224.09094026 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 65.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methylliberine is an isolate of coffee beans, tea, cola nuts, guarana, cocoa, and yerba mate. It is structurally related to Liberine.
SMILES: O=C(O)/C=C/c1cc(OC)c(OC)cc1
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A methoxycinnamic acid that is <i>trans</i>-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively.
chembl: O,O'-DIMETHYLCAFFEIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 16-O-Methylcafestol
SMILES: o1c2c([C@@H]3[C@@]([C@H]4[C@@]5(C[C@](OC)(CO)[C@@H](C5)CC4)CC3)(C)CC2)cc1
InChIKey: BDVVNPOGDNWUOI-GVOJMRIRSA-N
Synonyms: 16-O-Methylcafestol, 108214-28-4, TJ95S36BVX, [(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol, ((1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo(14.2.1.01,13.04,12.05,9)nonadeca-5(9),6-dien-17-yl)methanol, 16-OMC compound, RefChem:79051, 16-O-METHYL-CAFESTOL, (3bS,5aS,7R,8R,10aR,10bS)-3b,4,5,6,7,8,9,10,10a,10b,11,12-Dodecahydro-7-methoxy-10b-methyl-5a,8-methano-5ah-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 5a,8-Methano-5ah-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-methoxy-10b-methyl-, (3bS,5aS,7R,8R,10aR,10bS)-, ((1S,4S,12S,13R,16R,17R)-17-Methoxy-12-methyl-8-oxapentacyclo(14.2.1.0(1,13).0(4,12).0(5,9))nonadeca-5(9),6-dien-17-yl)methanol, [(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0{1,13}.0{4,12}.0{5,9}]nonadeca-5(9),6-dien-17-yl]methanol, 16-O-Methyl cafestol, UNII-TJ95S36BVX, orb1941327, orb3139108, SCHEMBL10307383, DTXSID30737953, IEA21428, MFCD16660342, 16-O-Methylcafestol, analytical standard, DA-49118, PD043748, HY-116056, CS-0063695, F86482, Q15220829, (3bS,5aS,7R,8R,10aR,10bS)- 7-methoxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methano- 5aH-cycloheptal[5,6]naphtho[2,1-b]furan-7-methanol, [(3bS,5aS,7R,8R,10aR,10bS)-7-Methoxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl]methanol
Theoretical properties:
molecular_formula: C21H30O3
molecular_weight: 330.5 g/mol
exact_mass: 330.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 42.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 16-O-Methylcafestol, a derivative of cafestol, is an isolate of green coffee beans.
This derivative only occurs in the robusta variant of coffee (as opposed to the more expensive arabica, where only cafestol is present). Thus 16-O-Methylcafestol is used as an analytical marker for determining the robusta content of coffee blends.
Compound: CYANOACETIC ACID
SMILES: O=C(O)CC#N
InChIKey: MLIREBYILWEBDM-UHFFFAOYSA-N
Synonyms: CYANOACETIC ACID, 372-09-8, 2-Cyanoacetic acid, Acetic acid, cyano-, Malonic mononitrile, Acide cyanacetique, Cyanessigsaeure, Malonic acid mononitrile, Monocyanoacetic acid, cyanoethanoic acid, USAF KF-17, Kyselina kyanoctova, QZT550H2Y9, DTXSID0027149, NSC-5571, DTXCID707149, CHEBI:51889, RefChem:129042, 206-743-9, Cyanoaceticacid, MFCD00002677, Acetic acid, 2-cyano-, NSC 5571, Cyanessigsaeure [German], Acide cyanacetique [French], Kyselina kyanoctova [Czech], CAS-372-09-8, HSDB 272, EINECS 206-743-9, BRN 0506325, UNII-QZT550H2Y9, cyanacetic acid, AI3-15026, cyano acetic acid, cyano-acetic acid, 2-Cyanoacetic Acid; Cyanoethanoic Acid; Malonic Mononitrile; Monocyanoacetic Acid; NSC 5571, alphacyanoacetic acid, 2-cyano-acetic acid, Milrinone Impurity U, alpha cyanoacetic acid, alpha-cyanoacetic acid, NCCH2COOH, Cyanoacetic acid, 99%, WLN: QV1CN, EC 206-743-9, Cyanoacetic acid, >=99%, SCHEMBL16130, 4-02-00-01888 (Beilstein Handbook Reference), CYANOACETIC ACID [MI], SCHEMBL788427, SCHEMBL3281169, SCHEMBL7263895, CYANOACETIC ACID [HSDB], CHEMBL3185860, NSC5571, STR00053, Tox21_201645, Tox21_303155, STL146616, AKOS000119706, FC10719, FC61392, Cyanoacetic acid - 70% aqueous solution, NCGC00249091-01, NCGC00257182-01, NCGC00259194-01, NS00004053, EN300-19926, P20002, Cyanoacetic Acid(Discontinued,See C4X-195532), Q1146963, F2191-0053, Z104476112, InChI=1/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6
Theoretical properties:
molecular_formula: C3H3NO2
molecular_weight: 85.06 g/mol
exact_mass: 85.016378338 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: 61.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Hygroscopic crystals
color: Hygroscopic crystals
boiling_point: 108 °C at 15 mm Hg
melting_point: 151 °F (USCG, 1999)
density: greater than 1.1 at 68 °F (USCG, 1999)
solubility: Sol in water, alcohol, ether; slightly sol in benzene, chloroform
vapor_pressure: 0.03 [mmHg]
Descriptions:
pubchem: Cyanoacetic acid is a monocarboxylic acid that consists of acetic acid bearing a cyano substituent. It is functionally related to an acetic acid.
chebi: A monocarboxylic acid that consists of acetic acid bearing a cyano substituent.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyanoacetic acid is an organic compound. It is a white, hygroscopic solid.  The compound contains two functional groups, a nitrile (−C≡N) and a carboxylic acid.  It is a precursor to cyanoacrylates, components of adhesives.
Compound: Arecaidine
SMILES: O=C(O)C1=CCCN(C1)C
InChIKey: DNJFTXKSFAMXQF-UHFFFAOYSA-N
Synonyms: Arecaidine, 499-04-7, Arecaine, Methylguvacine, N-Methylguvacine, 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid, 1,2,5,6-Tetrahydro-1-methylnicotinic acid, 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, 0S8YEV0D4O, NSC-76017, DTXSID60198139, NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylic acid, RefChem:113798, DTXCID40120630, 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate, 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid, NSC 76017, NSC76017, CHEMBL432561, 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, UNII-0S8YEV0D4O, BRN 0112366, Methylguvacin, ARECAIDINE [MI], orb104618, SCHEMBL336164, CHEBI:2813, GTPL9487, orb3142024, WLZ4681, ALBB-031706, HY-N2368, BDBM50000107, MFCD00985225, MSK169080, STL565165, AKOS004912635, EBC-618591, DA-42310, MS-22815, CS-0022549, Nicotinic acid,2,5,6-tetrahydro-1-methyl-, 1,2,5,6-Tetrahydro-1-methyl-Nicotinic acid, C15864, Q9159393, 3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid, 1-Methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid #
Theoretical properties:
molecular_formula: C7H11NO2
molecular_weight: 141.17 g/mol
exact_mass: 141.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 223 - 224 °C
Descriptions:
pubchem: Arecaidine is a citraconoyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Arecaidine, also known as N-methylguvacine, is an alkaloid in areca nuts and a GABA reuptake inhibitor. It is structurally similar to the GABA reuptake inhibitors guvacine and nipecotic acid. Arecaidine has been found to produce sedative effects in mice and to protect against the lethality of the GABAA receptor antagonists bicuculline and pentylenetetrazol. On the other hand, it did not produce anticonvulsant effects. Lime is said to hydrolyse arecoline to arecaidine.
Compound: Guvacine
SMILES: O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Synonyms: Guvacine, 498-96-4, 1,2,5,6-tetrahydropyridine-3-carboxylic acid, 1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid, 1,2,5,6-Tetrahydronicotinic acid, 1,2,3,6-tetrahydropyridine-5-carboxylic acid, CHEBI:5576, 41538P325K, DTXSID50871702, RefChem:783281, DTXCID80819339, 1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate, 1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid, MFCD01365700, MLS000859975, SMR000326834, UNII-41538P325K, Spectrum_001426, Tocris-0234, SpecPlus_000808, Lopac-G-007, GUVACINE [MI], Spectrum2_001474, Spectrum3_001511, Spectrum4_001753, Spectrum5_000606, Biomol-NT_000253, C10149, Lopac0_000571, BSPBio_003181, KBioGR_002226, KBioSS_001906, CHEMBL76768, DivK1c_006904, SCHEMBL336053, SPBio_001427, BPBio1_000838, GTPL4691, orb1684555, SCHEMBL7388366, SCHEMBL10407521, BDBM90787, KBio1_001848, KBio2_001906, KBio2_004474, KBio2_007042, KBio3_002681, cid_11957555, QTDZOWFRBNTPQR-UHFFFAOYSA-N, HY-N2482, EBC-41023, MSK169082, ZINC03872753, AKOS006282520, CCG-204660, DB08848, FS-8105, SB37356, SDCCGMLS-0066665.P001, SDCCGSBI-0050553.P003, NCGC00015457-01, NCGC00015457-02, NCGC00015457-03, NCGC00015457-04, NCGC00015457-05, NCGC00015457-08, NCGC00024508-01, NCGC00024508-02, NCGC00024508-03, DA-73950, CS-0022753, NS00069502, EN300-261948, F13202, 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-, BRD-K01980392-003-11-6, Q15322708
Theoretical properties:
molecular_formula: C6H9NO2
molecular_weight: 127.14 g/mol
exact_mass: 127.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Soluble in water, and almost insoluble in 100% alcohol, ether, chloroform, and benzene.
Descriptions:
pubchem: Guvacine is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a pyridine alkaloid, a tetrahydropyridine, a beta-amino acid, a secondary amino compound and an alpha,beta-unsaturated monocarboxylic acid.
chebi: A α,β-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring.
chembl: GUVACINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Guvacine is a tetrahydropyridine alkaloid found in areca nuts. It is the N-demethylated derivative of arecaidine and the product of ester hydrolysis of guvacoline, both of which are also found in areca nuts as well. The compound is a potent and selective GABA reuptake inhibitor via GABA transporter 1 (GAT-1) inhibition. It shows poor blood–brain barrier penetration. Lime hydrolyzes guvacoline to guvacine.
Compound: 159094-94-7
SMILES: O=C(O)C1=CCCN(C1)CCON=C(c2ccccc2)c3ccccc3
InChIKey: NGNALWDRPKNJGR-UHFFFAOYSA-N
Synonyms: 159094-94-7, NO-711, BGU9MZ2G30, 3-Pyridinecarboxylic acid, 1-(2-(((diphenylmethylene)amino)oxy)ethyl)-1,2,5,6-tetrahydro-, DTXSID30166582, NO 711, 3-Pyridinecarboxylic acid, 1-[2-[[(diphenylmethylene)amino]oxy]ethyl]-1,2,5,6-tetrahydro-, RefChem:927846, DTXCID9089073, CHEMBL473104, 1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid, 1-(2-(((Diphenylmethylene)amino)oxy)ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid, CHEMBL545050, 1-(2-(((Diphenylmethylene)amino)oxy)ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylicacid, UNII-BGU9MZ2G30, Tocris-1779, Lopac-N-142, Biomol-NT_000271, Lopac0_000880, BPBio1_000948, GTPL4669, orb1739066, SCHEMBL5969062, CHEBI:92744, HMS3752K11, BDBM50080344, BDBM50426075, CCG-204962, SDCCGSBI-0050855.P002, NCGC00015712-01, NCGC00015712-02, NCGC00015712-03, NCGC00015712-04, NCGC00015712-05, NCGC00015712-08, NCGC00025293-01, NCGC00025293-02, NCGC00025293-03, HY-114040, CS-0064919, BRD-K42221274-001-01-4, BRD-K42221274-003-02-8, BRD-K42221274-003-07-7, Q27891706, 1,2,5,6-tetrahydro-1-[2-[[(diphenylmethylene)amino]oxy]ethyl]-3-pyridinecarboxylic acid, 1-(2-Benzhydrylideneaminooxy-ethyl)-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid; hydrochloride, 9BC
Theoretical properties:
molecular_formula: C21H22N2O3
molecular_weight: 350.4 g/mol
exact_mass: 350.16304257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 62.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-[2-[(diphenylmethylene)amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is a diarylmethane.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: NNC-711 is an anticonvulsant, acting as a GABA reuptake inhibitor via inhibition of GAT-1.
SMILES: O[C@@H]1CC2=CCC=3[C@H]4[C@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(C)CCC3[C@@]2(C)CC1
InChIKey: VILFZDAFELACSG-CMNOFMQQSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Fecosterol
SMILES: O[C@@H]1C[C@H]2[C@](C3=C([C@H]4[C@]([C@@H]([C@@H](CCC(=C)C(C)C)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: SLQKYSPHBZMASJ-QKPORZECSA-N
Synonyms: Fecosterol, 516-86-9, 24-Methylene-5alpha-cholest-8-en-3beta-ol, delta-8(24),28-Ergostadienol, 48A2TY6K38, 24-methylene-cholest-8-en-3beta-ol, (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEBI:17038, DTXSID90199553, Ergosta-8,24(28)-dien-3-ol, (3beta,5alpha)-, (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, 5alpha-ergosta-8,24(28)-dien-3beta-ol, RefChem:921512, DTXCID50122044, UNII-48A2TY6K38, 8(9), (5-ALPHA)-CHOLESTEN-24-METHYLENE-3-BETA-OL, (3S,5S,10S,13R,14R,17R)-17-[(1R)-1,5-Dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,5S,10S,13R,14R,17R)-17-((1R)-1,5-DIMETHYL-4-METHYLENE-HEXYL)-10,13-DIMETHYL-2,3,4,5,6,7,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-OL, orb1942355, Ergosta-8,24(28)-dien-3-ol, (3.beta.,5.alpha.)-, SCHEMBL20641220, LMST01030095, MFCD01310736, AKOS027326592, .DELTA.8,24(28)-ERGOSTADIENOL, HY-141457, CS-0169549, 24-methylidene-5alpha-cholest-8-en-3beta-ol, 5alpha-Ergosta-8,24(24~1~)-dien-3beta-ol, C04525, Q15410975, 5.ALPHA.-ERGOSTA-8,24(28)-DIEN-3.BETA.-OL, (3.BETA.,5.ALPHA.)-ERGOSTA-8,24(28)-DIEN-3-OL
Theoretical properties:
molecular_formula: C28H46O
molecular_weight: 398.7 g/mol
exact_mass: 398.354866087 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fecosterol is a 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
chebi: A 3β-sterol having a 5α-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions.
wikipedia: Fecosterol is a sterol made by certain fungi and lichens.
Compound: Fungisterol
SMILES: O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H]([C@@H](CC[C@@H](C(C)C)C)C)CC4)(C)CC3)=CC2)(C)CC1
InChIKey: PUGBZUWUTZUUCP-ZRKHGVCBSA-N
Synonyms: Fungisterol, gamma-Ergostenol, 516-78-9, 5-alpha-Ergost-7-en-3-beta-ol, 7-Ergostenol, delta7-Campestenol, delta7-Campesterol, XM6JVX97IY, 5apha-ergost-7-en-3beta-ol, (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEBI:69432, DTXSID201026572, (3S,5S,9R,10S,13R,14R,17R)-17-((2R,5S)-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:1083135, DTXCID401510729, 208-225-8, .gamma.-Ergostenol, .delta.7-Campestenol, UNII-XM6JVX97IY, 5alpha-Ergost-7-en-3beta-ol, 5.alpha.-Ergost-7-en-3.beta.-ol, EINECS 208-225-8, Delta(7)-ergostenol, Ergost-7-en-3-ol, (3.beta.,5.alpha.)-, C-ERGOSTANOL, FUNGISTEROL [MI], SCHEMBL4434556, (5alpha)-ergost-7beta-en-3-ol, .GAMMA.-ERGOSTENOL [MI], LMST01030105, (24S)-ERGOST-7-EN-3.BETA.-OL, Q15410967, (24S)-24-METHYL-5.ALPHA.-CHOLEST-7-EN-3.BETA.-OL, (3S,5S,9R,10S,13R,14R,17R)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-10,13-dimethyl-17-((2R,5S)-5,6-dimethylheptan-2-yl)-1H-cyclopenta[a]phenanthren-3-ol
Theoretical properties:
molecular_formula: C28H48O
molecular_weight: 400.7 g/mol
exact_mass: 400.370516150 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fungisterol is an ergostanoid that is 5alpha-ergost-7-ene substituted by a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid and an ergostanoid.
chebi: An ergostanoid that is 5α-ergost-7-ene substituted by a β-hydroxy group at position 3. It has been isolated from the mycelia of <em>Cordyceps sinensis</em>.
wikipedia: Fungisterol is a bio-active sterol made by certain fungi.
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CC/C(=C\C)/C(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: OSELKOCHBMDKEJ-JUGJNGJRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 3β-sterol consisting of stigmastan-3β-ol with double bonds at positions 5 and 24(28).
chembl: FUCOSTEROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.