JAZL/ChemGist-CHON huggingface dataset:
Compound: Diacetylnalorphine
SMILES: O=C(Oc1c2O[C@H]3[C@@H](OC(=O)C)C=C[C@@H]4[C@]53c2c(C[C@H]4N(CC=C)CC5)cc1)C
InChIKey: PRQBBJWORXAHMN-JIAAILLZSA-N
Synonyms: Diacetylnalorphine, 2748-74-5, Diacetylnalorphine [BAN], UNII-Q083G8ZAJH, Q083G8ZAJH, O3,O6-Diacetyl-N-allyl-normorphin, Nalorphine diacetate, [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate, (-)-(5R,6S)-9a-Allyl-4,5-epoxymorphin-7-en-3,6-diyldiacetate, (5R,6S,9R,13S,14R)-9a-Allyl-4,5-epoxy-7-morphinen-3,6-diyl diacetat, CHEMBL2106214, SCHEMBL15735702, DTXSID401043407, Q15634046
Theoretical properties:
molecular_formula: C23H25NO5
molecular_weight: 395.4 g/mol
exact_mass: 395.17327290 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 65.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIACETYLNALORPHINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Diacetylnalorphine (BAN), also known as O3,O6-diacetyl-N-allyl-normorphine, is an opioid drug described as an analgesic and antidote which was never marketed. It is the 3,6-diacetyl ester of nalorphine, and therefore the heroin analogue of nalorphine. Diacetylnalorphine may behave as a prodrug to nalorphine, similarly to the cases of heroin (diacetylmorphine) to morphine and diacetyldihydromorphine to dihydromorphine.
Compound: Difenamizole
SMILES: O=C(Nc1n(nc(c1)-c2ccccc2)-c3ccccc3)C(N(C)C)C
InChIKey: PCXMKBOWWVXEDT-UHFFFAOYSA-N
Synonyms: Difenamizole, 20170-20-1, Difenamizol, Difenamizolum, 1,3-Diphenyl-5-(2-dimethylaminopropionamido)pyrazole, 24MR6YLL3W, RefChem:133549, Diphenamizole, Difenamizole [INN], Diphenamizole; Pasalin, 2-(dimethylamino)-N-(2,5-diphenylpyrazol-3-yl)propanamide, Pasalin, Propanamide, 2-(dimethylamino)-N-(1,3-diphenyl-1H-pyrazol-5-yl)-, 2-(Dimethylamino)-N-(1,3-diphenylpyrazol-5-yl)propionamide, Propanamide, 2-(dimethylamino)-N-(1,3-diphenyl-1H-pyrazol-5-yl)- (9CI), AP-14, Difenamizol [INN-Spanish], Difenamizolum [INN-Latin], 2-(Dimethylamino)-N-(1,3-diphenyl-1H-pyrazol-5-yl)propanamide, UNII-24MR6YLL3W, BRN 0698538, Propionamide, 2-(dimethylamino)-N-(1,3-diphenylpyrazol-5-yl)-, DIFENAMIZOLE [MI], SCHEMBL25873, orb1697441, CHEMBL2105587, DTXSID60864923, PCXMKBOWWVXEDT-UHFFFAOYSA-N, AKOS040751565, Q15634045, 2-(Dimethylamino)-N-[2,5-di(phenyl)pyrazol-3-yl]propanamide, N-(1,3-Diphenyl-1H-pyrazol-5-yl)-N~2~,N~2~-dimethylalaninamide
Theoretical properties:
molecular_formula: C20H22N4O
molecular_weight: 334.4 g/mol
exact_mass: 334.17936134 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 50.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIFENAMIZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Difenamizole (INN; brand name Pasalin; former developmental code name AP-14) is a nonsteroidal anti-inflammatory drug (NSAID) and analgesic of the pyrazolone group related to metamizole. It has monoaminergic properties, including inhibition of monoamine oxidase, augmentation of pargyline-induced elevation of striatal dopamine levels, inhibition of K+-induced striatal dopamine release, and inhibition of the reuptake of dopamine.
Compound: Dihydroisocodeine
SMILES: O1c2c(OC)ccc3c2[C@@]45[C@@H]1[C@H](O)CC[C@H]4[C@H](N(C)CC5)C3
InChIKey: RBOXVHNMENFORY-KEMUOJQUSA-N
Synonyms: Dihydroisocodeine, DHIC, (-)-Dihydroisocodeine, 795-38-0, 6beta-Hydrocodol, beta-Hydrocodol, DTXSID2048907, 9H2016E13H, DTXCID9028833, RefChem:1050604, (5alpha,6beta)-4,5-Epoxy-3-methoxy-17-methylmorphinan-6-ol, b-Hydrocodol, (4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol, Paracodin, Isocodeine, dihydro-, UNII-9H2016E13H, NCGC00247336-02, .BETA.-HYDROCODOL, 6.BETA.-HYDROCODOL, 6-.BETA.-HYDROCODOL, DIHYDROISOCODEINE [MI], SCHEMBL159236, CHEMBL3187185, RBOXVHNMENFORY-KEMUOJQUSA-N, Morphinan-6-beta-ol, 4,5-alpha-epoxy-3-methoxy-17-methyl-, Morphinan-6.beta.-ol, 4,5.alpha.-epoxy-3-methoxy-17-methyl-, Tox21_112885, 6-ISOCODEINE, 7,8-DIHYDRO-, Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, (5.alpha.,6.beta.)-, CAS-795-38-0, PD057658, NS00097750, Q15634044, 3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6beta-ol
Theoretical properties:
molecular_formula: C18H23NO3
molecular_weight: 301.4 g/mol
exact_mass: 301.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 41.9 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: Dihydroisocodeine is an opioid.  The National Research Council of the United States reported in 1941 that isocodeine is one of four isomers of codeine known at the time (heterocodeine can be considered a fifth) and DHIC, then in use in Europe as a pharmaceutical, was four times stronger than dihydrocodeine as isocodeine is four times stronger than codeine.  The other isomers of codeine are allocodeine and pseudocodeine and they are active drugs as is heterocodeine, which is estimated to be up to 108 times as potent as codeine.
Compound: Thevinone
SMILES: O=C([C@@H]1[C@]2(OC)C=C[C@@]3(C1)[C@@H]4N(C)CC[C@@]53[C@H]2Oc6c(OC)ccc(c56)C4)C
InChIKey: DGSADVAMZWFCMP-LLGZQOTFSA-N
Synonyms: Thevinone, 15358-22-2, B7ZY5RF8LJ, DTXSID10934781, 1-[(5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone, 1-((5alpha,7alpha)-4,5-Epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)ethanone, RefChem:189232, DTXCID001363423, 239-393-0, 1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone, EINECS 239-393-0, UNII-B7ZY5RF8LJ, 6,14-endo-Ethenotetrahydrothebaine, 7.alpha.-acetyl-, SCHEMBL1490269, SCHEMBL18717679, NS00052757, Q15634043, 6,14-ENDO-ETHENO-7.ALPHA.-ACETYLTETRAHYDROTHEBAINE, 1-((5.ALPHA.,7.ALPHA.)-4,5-EPOXY-3,6-DIMETHOXY-17-METHYL-6,14-ETHENOMORPHINAN-7-YL)ETHANONE, 1-[(4R,4aR,7R,7aR,12bS,14S)-7,9-Dimethoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-14-yl]ethan-1-one, ETHANONE, 1-((5.ALPHA.,7.ALPHA.)-4,5-EPOXY-3,6-DIMETHOXY-17-METHYL-6,14-ETHENOMORPHINAN-7-YL)-
Theoretical properties:
molecular_formula: C23H27NO4
molecular_weight: 381.5 g/mol
exact_mass: 381.19400834 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 28
topological_polar_surface_area: 48 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Thevinone is a derivative of thebaine.
Compound: 119193-09-8
SMILES: Oc1cc(ccc1)[C@]2([C@H](CN(CC[C@H](O)C3CCCCC3)CC2)C)C
InChIKey: LVVHEFJXPXAUDD-BULFRSBZSA-N
Synonyms: 119193-09-8, LY255582, LY-255582, LY 255582, DTXSID201045752, RefChem:925038, DTXCID301527680, 3-[(3R,4R)-1-[(3S)-3-CYCLOHEXYL-3-HYDROXYPROPYL]-3,4-DIMETHYLPIPERIDIN-4-YL]PHENOL, 3-((3R,4R)-1-((S)-3-cyclohexyl-3-hydroxypropyl)-3,4-dimethylpiperidin-4-yl)phenol, CHEMBL300662, LY-25582, orb1700047, SCHEMBL2740453, 3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-dimethyl-piperidin-4-yl]-phenol, (3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-dimethyl-piperidin-4-yl]-phenol, GLXC-06163, BDBM50045775, MFCD00878181, AKOS037643555, (3R,4R)-3,4-Dimethyl-1-[(3S)-3-hydroxy-3-cyclohexyl-propyl]-4-(3-hydroxyphenyl)piperidine, 3-[1-[(S)-3-Hydroxy-3-cyclohexylpropyl]-3alpha,4-dimethylpiperidine-4alpha-yl]phenol, NCGC00408804-01, AS-16869, DA-55102, HY-118949, CS-0078085, LY-255,582, LY255582, >=98% (HPLC), Q15634042, 3-[(3R,4R)-1-((S)-3-Cyclohexyl-3-hydroxy-propyl)-3,4-dimethyl-piperidin-4-yl]-phenol, 3-[(3R,4R)-1-[(3S)-3-cyclohexyl-3-hydroxy-propyl]-3,4-dimethyl-4-piperidyl]phenol, 1-Piperidinepropanol, alpha-cyclohexyl-4-(3-hydroxyphenyl)-3,4-dimethyl-, (3R-(1(S*),3alpha,4alpha))-
Theoretical properties:
molecular_formula: C22H35NO2
molecular_weight: 345.5 g/mol
exact_mass: 345.266779359 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 43.7 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: David T. Wong (born 1935 in Hong Kong) is a Hong Kong-born American neuroscientist. He is a former researcher with Eli Lilly and Company and an adjunct professor emeritus at the Indiana University School of Medicine. Wong is known for the invention of the antidepressant drugs fluoxetine and atomoxetine, the former more commonly known by its trade name Prozac.
Wong was born in Hong Kong, and began his undergraduate studies in chemistry at National Taiwan University. He came to Seattle Pacific College in 1957, and graduated in 1961. He then went on to graduate studies at Oregon State University, where he earned a master's degree in 1964 and later at the University of Oregon Medical School to receive his doctorate in 1966. After doing his postdoctoral research at the University of Pennsylvania, he joined Eli Lilly in 1968.
Compound: Cytochrophin-4
SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1ccccc1)[C@H]2N(C(=O)[C@@H](N)Cc3ccc(O)cc3)CCC2
InChIKey: ZQJHYRVSKHGGJY-YPKJBDGSSA-N
Synonyms: Cytochrophin-4, Tyr-pro-phe-thr, QMN7TLY6PD, 97730-74-0, Tyrosyl-prolyl-phenylalanyl-threonine, DTXSID70913678, RefChem:130370, DTXCID501342680, l-tyrosyl-l-prolyl-l-phenylalanyl-l-threonine, UNII-QMN7TLY6PD, SCHEMBL29363938, Q15634041, L-Threonine, N-(N-(1-L-throsyl-L-prolyl)-L-phenylalanyl)-, L-THREONINE, N-(N-(1-L-TYROSYL-L-PROLYL)-L-PHENYLALANYL)-
Theoretical properties:
molecular_formula: C27H34N4O7
molecular_weight: 526.6 g/mol
exact_mass: 526.24274944 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 38
topological_polar_surface_area: 182 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cytochrophin-4 is an opioid peptide.
Compound: N-ACETYLGLYCINE
SMILES: O=C(O)CNC(=O)C
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
Synonyms: N-ACETYLGLYCINE, 543-24-8, 2-Acetamidoacetic acid, Aceturic acid, Acetamidoacetic acid, Acetylglycine, Glycine, N-acetyl-, Acetylaminoacetic acid, Acetylglycocoll, Ethanoylaminoethanoic acid, U2UT4677KR, acetylaminoacetate, NSC-7605, DTXSID2043793, CHEBI:40410, acetylglycinate, RefChem:162741, DTXCID0023793, 208-839-6, Ac-Gly-OH, ACETYLAMINO-ACETIC ACID, (acetylamino)acetic acid, N-acetyl-glycine, MFCD00004275, Acetyl Glycine, 2-(Acetylamino)acetic acid, NSC 7605, Acetyl-glycine, aceturate, acetamidoacetate, 2-acetamidoacetate, UNII-U2UT4677KR, acetyl-glycin, N-acetyl glycine, Ac Gly, EINECS 208-839-6, ethanoylaminoethanoate, CH3CONHCH2COOH, AI3-17738, bmse000610, N-acetylglycine sodium salt, ACETURIC ACID [MI], N-Acetylglycine (Standard), SCHEMBL5876, 15N-acetylglycine a-radical, 140907-90-0, SCHEMBL426486, CHEMBL289004, orb1302536, SCHEMBL9640328, SCHEMBL17966746, BDBM82197, HY-Y0069R, MSK2697, NSC7605, ALBB-019763, HY-Y0069, AC8343, BBL020087, EBC-47550, s3098, SBB036034, STK256622, AKOS000118774, AB00351, CS-W020121, DB02713, FA10861, N-Acetylglycine, ReagentPlus(R), 99%, NCGC00320093-01, AC-24104, AS-12785, SY013515, DB-030111, A0093, EU-0096429, NS00015106, ST50646816, EN300-18561, A-1250, AB00374931-02, AB00374931-04, N-Acetylglycine, Vetec(TM) reagent grade, 98%, 10.14272/OKJIRPAQVSHGFK-UHFFFAOYSA-N.1, AB-131/40177771, F791624, N-Acetylglycine Acetylglycine Acetamidoacetic acid, doi:10.14272/OKJIRPAQVSHGFK-UHFFFAOYSA-N.1, Q15634040, Z85886676, 19FC14B9-9BF4-46B1-9A63-D3B6CFB535ED, F0921-6976, Acetamidoacetic acid; Aceturic acid; Aceturic acid; Acetamidoacetic acid, InChI=1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8
Theoretical properties:
molecular_formula: C4H7NO3
molecular_weight: 117.10 g/mol
exact_mass: 117.042593085 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-acetylglycine is an N-acylglycine where the acyl group is specified as acetyl. It has a role as a human metabolite. It is a N-acylglycine and a N-acetyl-amino acid. It is a conjugate acid of a N-acetylglycinate.
chebi: An <em>N</em>-acylglycine where the acyl group is specified as acetyl.
chembl: ACETURIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Aceturic acid (N-acetylglycine) is a derivative of the amino acid glycine. The conjugate base of this carboxylic acid is called aceturate, a term used for its esters and salts.
Compound: Obovatol
SMILES: O(c1c(O)c(O)cc(c1)CC=C)c2ccc(CC=C)cc2
InChIKey: OPGPFZQBCIAFLI-UHFFFAOYSA-N
Synonyms: Obovatol, 83864-78-2, H6SZX78NXA, 1,2-Benzenediol, 5-(2-propenyl)-3-(4-(2-propenyl)phenoxy)-, NSC-364150, 4',5-Diallyl-2,3-dihydroxybiphenyl ether, 1,2-Benzenediol, 5-(2-propenyl)-3-[4-(2-propenyl)phenoxy]-, RefChem:928085, 5-prop-2-enyl-3-(3-prop-2-enylphenoxy)benzene-1,2-diol, 5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol, 5-allyl-3-(4-allylphenoxy)benzene-1,2-diol, obovator, obvatol, NSC 364150, UNII-H6SZX78NXA, SCHEMBL454929, CHEMBL491809, orb1684364, DTXSID601003992, IDA86478, NSC364150, 5-(PROP-2-EN-1-YL)-3-[4-(PROP-2-EN-1-YL)PHENOXY]BENZENE-1,2-DIOL, AKOS040760602, FS-8182, AC-36774, DA-48994, Q15634039, 5-(2-Propen-1-yl)-3-[4-(2-propen-1-yl)phenoxy]-1,2-benzenediol, 1,2-Benzenediol,5-(2-propen-1-yl)-3-[4-(2-propen-1-yl)phenoxy]-
Theoretical properties:
molecular_formula: C18H18O3
molecular_weight: 282.3 g/mol
exact_mass: 282.125594432 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OBOVATOR is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Obovatol is a biphenolic anti-inflammatory, anxiolytic, and nootropic isolated from the bark of Magnolia obovata. It is a biphenyl lignan.
Compound: Nitrosyl-O-hydroxide
SMILES: [O+](O)=[N-]
InChIKey: YSVOEFLTELYJNZ-UHFFFAOYSA-N
Synonyms: Nitrosyl-O-hydroxide, Q15634036
Theoretical properties:
molecular_formula: HNO2
molecular_weight: 47.014 g/mol
exact_mass: 47.000728275 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 22.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nitrosyl-O-hydroxide (molecular formula HOON) is an isomer of nitrous acid, which has been experimentally observed in the gas phase. HOON contains the longest oxygen-oxygen bond thus far observed in any known molecule, measured to be 1.9149 angstroms. There had been speculation about the existence of this molecule, and ab initio calculations have suggested that it might have a stable chemically bonded structure.
Compound: Inaperisone
SMILES: O=C(c1ccc(CC)cc1)C(CN2CCCC2)C
InChIKey: VNFAARJCGSAROU-UHFFFAOYSA-N
Synonyms: Inaperisone, 99323-21-4, Inaperisona, Inaperisonum, 1-(4-Ethylphenyl)-2-methyl-3-(1-pyrrolidinyl)-1-propanone, 0QAC3P785O, (4'-ethyl-2-methyl-3-pyrrolidino)propiophenone hydrochloride, 1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-pyrrolidinyl)-,, RefChem:907362, Inaperisone [INN], 1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one, (+/-)-Inaperisone, Inaperisonum [INN-Latin], Inaperisona [INN-Spanish], UNII-0QAC3P785O, INAPERISONE [MI], SCHEMBL250427, orb1745188, CHEMBL1797127, (+-)-4'-Ethyl-2-methyl-3-(1-pyrrolidinyl)propiophenone, DTXSID60869332, CHEBI:134999, 1-(4-ethylphenyl)-2-methyl-3-(pyrrolidin-1-yl)propan-1-one, 1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-pyrrolidinyl)-, DA-74463, TS-09517, HY-128469, CS-0898797, H41810, Q15519876, (+/-)-4'-ETHYL-2-METHYL-3-(1-PYRROLIDINYL)PROPIOPHENONE
Theoretical properties:
molecular_formula: C16H23NO
molecular_weight: 245.36 g/mol
exact_mass: 245.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Inaperisone is an aromatic ketone.
chembl: INAPERISONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Inaperisone (INN) is a muscle relaxant.
Compound: 2-Hydroxy-5-methoxybenzaldehyde
SMILES: O=Cc1c(O)ccc(c1)OC
InChIKey: FZHSPPYCNDYIKD-UHFFFAOYSA-N
Synonyms: 2-Hydroxy-5-methoxybenzaldehyde, 672-13-9, 5-Methoxysalicylaldehyde, m-Anisaldehyde, 6-hydroxy-, Benzaldehyde, 2-hydroxy-5-methoxy-, 2-Formyl-4-methoxyphenol, GYT2Q9UR3W, CHEBI:137359, NSC-30116, DTXSID40217478, RefChem:87441, DTXCID40139969, 211-589-0, 6-Hydroxy-m-anisaldehyde, Salicylaldehyde, 5-methoxy-, 2-hydroxy-5-methoxy-benzaldehyde, MFCD00003332, 5-Methoxy-2-hydroxybenzaldehyde, 2-hydroxy-5-methoxy benzaldehyde, EINECS 211-589-0, NSC 30116, BRN 1100532, AI3-19305, NSC30116, Entacapone Impurity 26, Entacapone Impurity 64, 5-methoxy-salicylaldehyde, UNII-GYT2Q9UR3W, 4-methoxy-2-formylphenol, Epitope ID:613393, WLN: VHR BQ EO1, SCHEMBL120412, 3-methoxy-6-hydroxybenzaldehyde, CHEMBL3660371, SCHEMBL18770386, SCHEMBL29559365, 2-hydroxy-5-methoxybenzal dehyde, 5-methoxy-2-hydroxy-benzaldehyde, BDBM111039, BBL027434, CL8287, SBB063767, STL374089, AKOS000112554, 2-Hydroxy-5-methoxybenzaldehyde, 98%, CS-W001206, EBC-439049, FH04958, GS-6684, 2-Hydroxy-5-methoxybenzaldehyde (NIST), NCGC00665637-01, PD193523, H0881, NS00036099, ST50824321, EN300-17188, F209088, US8614253, .3-70, Q15634035, Z56899054, F2113-0146, InChI=1/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H
Theoretical properties:
molecular_formula: C8H8O3
molecular_weight: 152.15 g/mol
exact_mass: 152.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-methoxysalicylaldehyde is a member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols. It is functionally related to a salicylaldehyde.
chebi: A member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Hydroxy-5-methoxybenzaldehyde is an organic compound and an isomer of vanillin.
Compound: Dehydrocorybulbine
SMILES: O(c1c(OC)ccc2c1c[n+]3CCc4c(-c3c2C)cc(OC)c(c4)O)C
InChIKey: XWCVASCMRTXXRY-UHFFFAOYSA-O
Synonyms: Dehydrocorybulbine, 2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, DTXSID301045755, 2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol, RefChem:131481, DTXCID401527683, 2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one, 59870-72-3, CHEMBL3343658, 3-Hydroxy-2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium, 13-methyljatrorrhizine, Dehydrocorybulbine chloride, orb2813812, SCHEMBL16804538, SCHEMBL29458821, JCA87072, BDBM50030258, Q15634034
Theoretical properties:
molecular_formula: C21H22NO4+
molecular_weight: 352.4 g/mol
exact_mass: 352.15488318 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 51.8 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: Dehydrocorybulbine (DHCB) is a protoberberine isoquinoline alkaloid isolated from the tuber of Corydalis yanhusuo. It is being studied for its potential analgesic properties, particularly for neuropathic and inflammatory pain.
Its primary analgesic mechanism is antagonism of the dopamine D2 receptor (D2R). Unlike opioid analgesics, preclinical studies found that DHCB does not induce antinociceptive tolerance. It also possesses a distinct anti-neuroinflammatory mechanism by inhibiting purinergic P2X4 receptor (P2X4R).
Compound: Domesticine
SMILES: O1c2c(cc3C[C@@H]4N(CCc5c4c(-c3c2)c(O)c(OC)c5)C)OC1
InChIKey: ZMNSHBTYBQNBPV-ZDUSSCGKSA-N
Synonyms: Domesticine, 476-71-1, 96P7649HX8, DTXSID50197217, (12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol, (12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1(20),2,4(8),9,16,18-hexaen-19-ol, RefChem:906250, DTXCID60119708, (6aS)-5,6,6a,7-Tetrahydro-2-methoxy-6-methyl-4H-benzo(de)(1,3)benzodioxolo(5,6-g)quinolin-1-ol, 40766-67-4, CCRIS 3824, Nordomesticine, UNII-96P7649HX8, D-DOMESTICINE, DOMESTICINE [MI], (+)-DOMESTICINE, CHEMBL1808240, SCHEMBL29803167, CHEBI:178226, C19980, Q15634032, 1-HYDROXY-2-METHOXY-9,10-METHYLENEDIOXYAPORPHINE, (6aS)-2-Methoxy-6-methyl-5,6,6a,7-tetrahydro-4H,10H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-1-ol, 4H-BENZO(DE)(1,3)BENZODIOXOLO(5,6-G)QUINOLIN-1-OL, 5,6,6A,7-TETRAHYDRO-2-METHOXY-6-METHYL-, (6AS)-
Theoretical properties:
molecular_formula: C19H19NO4
molecular_weight: 325.4 g/mol
exact_mass: 325.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Domesticine is an isoquinoline alkaloid.
chembl: DOMESTICINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Domesticine is an α1D-adrenergic receptor antagonist. The compound belongs to the group of aporphine alkaloids.