JAZL/ChemGist-CHON huggingface dataset:
Compound: 7alpha-methylestr-4-ene-3,17-dione
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@](C(=O)CC4)(C)CC3)[C@@H](C2)C)CC1
InChIKey: IHFREKJAIFEZMQ-ARTWWJDJSA-N
Synonyms: 7alpha-methylestr-4-ene-3,17-dione, Mentabolan, 17000-78-1, 25W4OLA785, 7a-Methyl-estra-4-en-3,17-dione, J2.683.821E, SR-16278, 7alpha-Methyl-estra-4-en-3,17-dione, ESTR-4-ENE-3,17-dione, 7alpha-methyl-, DTXSID00707643, (7alpha)-7-Methylestr-4-ene-3,17-dione, RefChem:1050715, DTXCID30658391, 436144-67-1, (7R,8R,9S,10R,13S,14S)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione, UNII-25W4OLA785, (7a,14b)-7-Methylestra-4-ene-3,17-dione, (7alpha,14beta)-7-Methylestra-4-ene-3,17-dione, (3aS,3bR,4R,9aR,9bS,11aS)-4,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione, (7alpha,14beta)-7-Methyl-estr-4-ene-3,17-dione, SCHEMBL5157184, IHFREKJAIFEZMQ-ARTWWJDJSA-N, 7alpha-methyl-estr-4-ene-3,17-dione, FM25837, (7?,14?)-7-Methylestr-4-ene-3,17-dione, 7.ALPHA.-METHYLESTR-4-ENE-3,17-DIONE, 7.ALPHA.-METHYL-ESTRA-4-EN-3,17-DIONE, ESTR-4-ENE-3,17-DIONE, 7.ALPHA.-METHYL-, Q27254008
Theoretical properties:
molecular_formula: C19H26O2
molecular_weight: 286.4 g/mol
exact_mass: 286.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tibolone, sold under the brand name Livial among others, is a medication which is used in menopausal hormone therapy and in the treatment of postmenopausal osteoporosis and endometriosis. The medication is available alone and is not formulated or used in combination with other medications. It is taken by mouth.
Side effects of tibolone include acne and increased hair growth among others. Tibolone is a synthetic steroid with weak estrogenic, progestogenic, and androgenic activity, and hence is an agonist of the estrogen, progesterone, and androgen receptors. It is a prodrug of several metabolites. The estrogenic effects of tibolone may show tissue selectivity in their distribution.
Tibolone was developed in the 1960s and was introduced for medical use in 1988. It is marketed widely throughout the world. The medication is not available in the United States.
Compound: OXAMIC ACID
SMILES: O=C(O)C(=O)N
InChIKey: SOWBFZRMHSNYGE-UHFFFAOYSA-N
Synonyms: OXAMIC ACID, 471-47-6, oxamate, Acetic acid, aminooxo-, Oxalamic acid, Oxalic acid monoamide, Aminooxoacetic acid, Oxamidic acid, carbamoylformic acid, Glycine, 2-oxo-, Oxalic monoamide, Formic acid, (aminocarbonyl)-, QU60N5OPLG, DTXSID6060052, NSC-47001, CHEBI:18058, NSC-49416, NSC-53102, Acid, Oxalamic, Acid, Oxamidic, Acid, Oxamic, CHEBI:58363, Acid, Aminooxoacetic, RefChem:928346, DTXCID6040535, 207-443-0, Hexyl N,N-diethyloxamate, K4J57INE35, 2-Amino-2-oxoacetic acid, amino(oxo)acetic acid, C2H3NO3, MFCD00008006, Glyoxylic acid, amino-, Formic acid, carbamoyl-, Oxamate, (aminocarbonyl)-, 66257-53-2, Oxamate (repellent), OXM, UNII-QU60N5OPLG, Oxamate (insect repellant), carboxy amide, Oxamate, 3, EINECS 207-443-0, NSC 47001, AI3-52243, ???methanecarboxylic acid, Oxamic acid, >=98%, OXAMIC ACID [MI], IN-18474 oxamic acid, Lopac0_000913, SCHEMBL11620, KBioGR_002316, KBioSS_002318, CHEMBL15976, Acetic acid, 2-amino-2-oxo-, orb2802383, SCHEMBL3760424, SCHEMBL10624813, BDBM23222, KBio2_002316, KBio2_004884, KBio2_007452, KBio3_002796, cMAP_000019, NSC47001, EBC-48030, AKOS009156490, CS-W013748, DB03940, FO72064, MSK177461-100W, SDCCGSBI-0050888.P002, AS-58193, SY012751, Oxamic acid Solution in Water, 100ug/mL, DB-051431, NS00004646, O0084, ST45021439, A10798, C01444, EN300-113507, F240454, Q27094801, 0DF4C36B-13CB-4AB3-8E3A-62D7C14449F1, Z424779074, HGY
Theoretical properties:
molecular_formula: C2H3NO3
molecular_weight: 89.05 g/mol
exact_mass: 89.011292958 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 80.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000046 [mmHg]
Descriptions:
pubchem: Oxamic acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate.
chebi: A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia.
chembl: OXAMATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Oxamic acid is an organic compound with the formula NH2C(O)COOH. It is a white, water-soluble solid. It is the monoamide of oxalic acid. Oxamic acid inhibits lactate dehydrogenase A. The active site of lactate dehydrogenase (LDH) is closed off once oxamic acid attaches to the LDH-NADH complex, effectively inhibiting it.
Oxamic acid also has applications in polymer chemistry. It increases the water solubility of certain polymers, including polyester, epoxide, and acrylic upon binding with them.
SMILES: O=C1C=C2[C@@H](C3[C@H]([C@H]4[C@]([C@@H](OC(=O)C5CCC(CCCC)CC5)CC4)(C)C[C@@H]3C)[C@@H](C2)C)CC1
InChIKey: SQABEAOHFNPHNY-WUNFJOFCSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1C=C2[C@@H](C3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCCCCCCC)CC4)(C)C[C@@H]3C)[C@@H](C2)C)CC1
InChIKey: FVICENFBEMJOCE-KCIQYVJWSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1C=C2[C@@H](C3[C@H]([C@H]4[C@]([C@@H](OC(=O)OCCCCCCCCCCCC)CC4)(C)C[C@@H]3C)[C@@H](C2)C)CC1
InChIKey: XBTJAJJKGSKQCS-HSDDJQNTSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 11b-Mntdc
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)OCCCCCCCCCCCC)CC4)(C)C[C@@H]3C)CC2)CC1
InChIKey: JVTCGMMASZPYDR-UIRZMXPTSA-N
Synonyms: 11b-Mntdc, 11beta-Mntdc, 906T1U911E, UNII-906T1U911E, 11beta-Methyl nortestosterone dodecylcarbonate, 904901-01-5, 11.BETA.-MNTDC, SCHEMBL3453723, DTXSID701168521, Q27271295, 11.BETA.-METHYL NORTESTOSTERONE DODECYLCARBONATE, Dodecyl 11beta-methyl-3-oxoestr-4-en-17beta-yl carbonate, (11beta,17beta)-17-[[(Dodecyloxy)carbonyl]oxy]-11-methylestr-4-en-3-one
Theoretical properties:
molecular_formula: C32H52O4
molecular_weight: 500.8 g/mol
exact_mass: 500.38656014 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 14
heavy_atom_count: 36
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dimethandrolone (DMA), also known by its developmental code name CDB-1321, is an experimental androgen/anabolic steroid (AAS) and progestogen medication which is under investigation for potential clinical use.
Dimethandrolone is an AAS, and hence is an agonist of the androgen receptor, the biological target of androgens like testosterone. It is also a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. Due to its androgenic and progestogenic activity, dimethandrolone has antigonadotropic effects. It has no estrogenic activity.
Dimethandrolone was first described in 1997. It was developed by the Contraceptive Development Branch of the National Institute of Child Health and Human Development, an agency in the United States government.
An ester and prodrug of dimethandrolone, dimethandrolone undecanoate (DMAU) (CDB-4521), is under development for potential use as a birth control pill for men and in androgen replacement therapy for men.
Compound: 11beta-methyl-19-nortestosterone
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)C[C@@H]3C)CC2)CC1
InChIKey: QCNNHARIRLYUAB-CTPXPINYSA-N
Synonyms: 11beta-methyl-19-nortestosterone, 11betaMnt, 7HK4M3941F, 11beta-Methyl nortestosterone, UNII-7HK4M3941F, 18046-77-0, ESTR-4-EN-3-one, 17beta-hydroxy-11beta-methyl-, 11.BETA.MNT, SCHEMBL3452660, DTXSID001252268, 11.BETA.-METHYL NORTESTOSTERONE, 11.BETA.-METHYL-19-NORTESTOSTERONE, 17beta-Hydroxy-11beta-methylestr-4-en-3-one, Q27268303, (11beta,17beta)-17-Hydroxy-11-methylestr-4-en-3-one, ESTR-4-EN-3-ONE, 17.BETA.-HYDROXY-11.BETA.-METHYL-
Theoretical properties:
molecular_formula: C19H28O2
molecular_weight: 288.4 g/mol
exact_mass: 288.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 11β-Methyl-19-nortestosterone (11β-MNT) is a synthetic and orally active anabolic–androgenic steroid (AAS) and a derivative of nandrolone (19-nortestosterone) which was developed by the Contraceptive Development Branch (CDB) of the National Institute of Child Health and Human Development (NICHD) and has not been marketed at this time.
The C17β dodecylcarbonate ester of 11β-MNT, 11β-methyl-19-nortestosterone 17β-dodecylcarbonate (11β-MNTDC) (CDB-4754), is a prodrug of 11β-MNT. Along with the closely related AAS dimethandrolone (7α,11β-dimethyl-19-nortestosterone; CDB-1321) and its ester prodrug dimethandrolone undecanoate (CDB-4521), 11β-MNT and 11β-MNTDC are under investigation as potential male contraceptives and to treat male hypogonadism.
Compound: 2,6,11,15-Tetramethylhexadecane
SMILES: C(CCCC(C)C)(CCCCC(CCCC(C)C)C)C
InChIKey: KKFZXXATNGJPJS-UHFFFAOYSA-N
Synonyms: 2,6,11,15-Tetramethylhexadecane, Crocetane, 504-44-9, DTXSID80964656, RefChem:128502, DTXCID701392348, 690-074-6, Hexadecane, 2,6,11,15-tetramethyl-, Hexadecane,2,6,11,15-tetramethyl-, S747NXV5QK, SCHEMBL2985725, 2,6,11,15-tetramethyl-hexadecane, DB-051777
Theoretical properties:
molecular_formula: C20H42
molecular_weight: 282.5 g/mol
exact_mass: 282.328651340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 13
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Crocetane, or 2,6,11,15-tetramethylhexadecane, is an isoprenoid hydrocarbon. Unlike its isomer phytane, crocetane has a tail-to-tail linked isoprenoid skeleton. Crocetane has been detected in modern sediments and geological records as a biomarker, often associated with anaerobic methane oxidation.
Compound: 11-Ketodihydrotestosterone
SMILES: O=C1[C@@H]2[C@@]3([C@H](CC(=O)CC3)CC[C@H]2[C@@H]4CC[C@@H]([C@]4(C1)C)O)C
InChIKey: RSQKILYTRHKUIJ-HZGXJFKTSA-N
Synonyms: 11-Ketodihydrotestosterone, 32694-37-4, DX994972WA, DTXSID201043344, RefChem:77920, DTXCID401525968, 17beta-hydroxyandrostan-3,11-dione, 17beta-Hydroxy-5alpha-androstane-3,11-dione, 5alpha-Androstane-3,11-dione, 17beta-hydroxy-, UNII-DX994972WA, (5S,8S,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione, 5.alpha.-Androstane-3,11-dione, 17.beta.-hydroxy-, 5alpha-Androstane-3,11-dione-17beta-ol, Androstane-3,11-dione, 17-hydroxy-, (5.alpha.,17.beta.)-, (5alpha,17beta)-17-Hydroxyandrostane-3,11-dione, Androstane-3,11-dione, 17-hydroxy-, (5alpha,17beta)-, 17-Hydroxyandrostane-3,11-dione #, 11KDHT, A1IQ9, orb3029216, SCHEMBL29597282, 11-oxo-5alpha-dihydrotestosterone, CHEBI:234448, RSQKILYTRHKUIJ-HZGXJFKTSA-N, 11-Ketodihydrotestosterone (Standard), HY-135794R, DA-69445, MS-24402, PD044172, HY-135794, 17beta-hydroxy-5alpha-androstan-3,11-dione, CS-0114051, G12463, T10041, (5alpha,17beta)-17-hydroxy-androstane-3,11-dione, 5.ALPHA.-ANDROSTANE-3,11-DIONE-17.BETA.-OL, 17.BETA.-HYDROXY-5.ALPHA.-ANDROSTANE-3,11-DIONE, (5.ALPHA.,17.BETA.)-17-HYDROXYANDROSTANE-3,11-DIONE, 11-keto Dihydrotestosterone|17ss-hydroxy-5a-Androstane-3,11-dione|5a-Androstane-3,11-dione-17ss-ol
Theoretical properties:
molecular_formula: C19H28O3
molecular_weight: 304.4 g/mol
exact_mass: 304.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 11-oxo-5alpha-dihydrotestosterone is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional oxo substituent at position 11. It is a 17beta-hydroxy steroid, an 11-oxo steroid, a 3-oxo steroid and an androstanoid. It is functionally related to a testosterone.
chebi: An androstanoid that is 5α-dihydrotestosterone carrying an additional oxo substituent at position 11.
wikipedia: 11-Ketodihydrotestosterone (11-KDHT), also known as 5α-androstan-17β-ol-3,11-dione, is an endogenous, naturally occurring steroid and androgen prohormone that is produced primarily, if not exclusively, in the adrenal glands. It is closely related to 11β-hydroxyandrostenedione (11β-KA4), adrenosterone (11-ketoandrostenedione; 11-KA4), and 11-ketotestosterone (11-KT), which are also produced in the adrenal glands.
Compound: 7beta-OH-Epia
SMILES: O=C1[C@@]2([C@H]([C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C
InChIKey: VFPMCLQMAUVEHD-UCPSWNCLSA-N
Synonyms: 7beta-OH-Epia, 7-beta-Hydroxyepiandrosterone, 7beta-hydroxyepiandrosterone, OCP3E5KD08, hf0220, (3beta,5alpha,7beta)-3,7-Dihydroxyandrostan-17-one, CHEBI:183809, (3S,5R,7S,8R,9S,10S,13S,14S)-3,7-Dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-17-one, 7-.BETA.-HYDROXYEPIANDROSTERONE, 7.BETA.-HYDROXY-EPI-ANDROSTERONE, Androstan-17-one, 3,7-dihydroxy-, (3beta,5alpha,7beta)-, (3.BETA.,5.ALPHA.,7.BETA.)-3,7-DIHYDROXYANDROSTAN-17-ONE, ANDROSTAN-17-ONE, 3,7-DIHYDROXY-, (3.BETA.,5.ALPHA.,7.BETA.)-, (3aS,3bR,4S,5aR,7S,9aS,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one, (3aS,3bR,4S,5aR,7S,9aS,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta(a)phenanthren-1-one, (3S,5R,7S,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one, 7BETA-HYDROXY-EPI-ANDROSTERONE, RefChem:545524, 25848-69-5, HF-0220, UNII-OCP3E5KD08, 7|A-Hydroxy-epi-androsterone, 3beta,7beta-dihydroxy-5alpha-androstan-17-one, 7beta-hydroxy-epiandrosterone, orb1983546, SCHEMBL7183933, DTXSID701293235, DB06622, HY-107043, CS-0027198, Q27896214
Theoretical properties:
molecular_formula: C19H30O3
molecular_weight: 306.4 g/mol
exact_mass: 306.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7beta-hydroxyepiandrosterone is a 3beta-hydroxy steroid that is epiandrosterone carrying a hydroxy group at the 7beta position. It is an endogenous androgen metabolite that has been shown to exert neuroprotective effects. It has a role as an androgen, an estrogen receptor antagonist, a neuroprotective agent and a human metabolite. It is a 17-oxo steroid, a 7beta-hydroxy steroid, a 3beta-hydroxy steroid and an androstanoid. It is functionally related to an epiandrosterone.
chebi: A 3β-hydroxy steroid that is epiandrosterone carrying a hydroxy group at the 7β position. It is an endogenous androgen metabolite that has been shown to exert neuroprotective effects.
wikipedia: 7α-Hydroxyepiandrosterone (7α-OH-EPIA), also known as 3β,7α-dihydroxy-5α-androstan-17-one, is an endogenous, naturally occurring metabolite of epiandrosterone and dehydroepiandrosterone (DHEA) that is formed by the enzyme CYP7B1 in tissues such as the liver and brain.
Compound: SCHEMBL571600
SMILES: O=C(O[C@@H]1C=C2C(=C[C@H]3[C@H]4[C@]([C@@](OC(=O)C)(C(=O)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)C)CCC
InChIKey: VWKIFEBMJRFARL-NAEKRLSBSA-N
Synonyms: SCHEMBL571600, DTXSID201336951, 17a-acetoxy-3b-butanoyloxy-6-methyl-pregna-4,6-dien-20-one, (3beta)-17-Acetoxy-6-methyl-20-oxopregna-4,6-dien-3-yl butyrate
Theoretical properties:
molecular_formula: C28H40O5
molecular_weight: 456.6 g/mol
exact_mass: 456.28757437 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 33
topological_polar_surface_area: 69.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1OC(CCCC)[C@]23C1=C[C@H]([C@@H]4CCC/5=C([C@H]24)C(=O)O\C5=C/CCC)CC3
InChIKey: YTEUTQUNVHWZOR-LGNHLWLRSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 19-Nor-5-androstenediol
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](O)CC4)(C)CC[C@@H]3[C@H]2CC1
InChIKey: VVUQRXPUVKXAIO-XFUVECHXSA-N
Synonyms: 19-Nor-5-androstenediol, estr-5-ene-3beta,17beta-diol, 25975-59-1, 5N0V272KSA, UNII-5N0V272KSA, 19-nor-5-androstene-3beta,17beta-diol, 5-NORENDIOL, D5-Estrene-3b,17b-diol, Estr-5-ene-3b,17b-diol, 19-NOR, J1.680.819I, 19-Nor-5-androstene-3b,17b-diol, (3b,17b)-Estr-5-ene-3,17-diol, ESTR-5-ENE-3.BETA.,17.BETA.-DIOL, 3.ALPHA.,17.BETA.-DIHYDROXYESTR-5-ENE, 3.BET.A,17.BETA.-DIHYDROXYESTR-5-ENE, 19-NOR-5-ANDROSTENE-3.BETA.,17.BETA.-DIOL, 19-NOR-5-ANDROSTENE-3.BETA.O,17.BETA.-DIOL, RefChem:79521, 3alpha,17beta-dihydroxyestr-5-ene, 3.BET.A,17BETA-DIHYDROXYESTR-5-ENE, 19-NOR-5-ANDROSTENE-3BETAO,17BETA-DIOL, 19-NORANDROSTENEDIOL, CHEMBL259126, (3S,8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol, SCHEMBL868665, estr-5-en-3beta,17beta-diol, DTXSID70703096, VVUQRXPUVKXAIO-XFUVECHXSA-N, BDBM50423550, LMST02010050, DB01455, PD060331, NS00070565, Q27262582
Theoretical properties:
molecular_formula: C18H28O2
molecular_weight: 276.4 g/mol
exact_mass: 276.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 40.5 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: 19-Nor-5-androstenediol, also known as estr-5-ene-3β,17β-diol, is a synthetic, orally active anabolic-androgenic steroid (AAS) and a derivative of 19-nortestosterone (nandrolone) that was never introduced for medical use. It is an androgen prohormone of nandrolone and of other 19-norandrostanes.
19-Nor-5-androstenediol, 19-nor-5-androstenedione, and other 19-norandrostane prohormones were considered to be nutritional supplements and were sold over-the-counter in the United States as a result of the Dietary Supplement Health and Education Act of 1994 (DSHEA). However, they were banned from sports in 1999 by the International Olympic Committee (IOC) and are currently on the World Anti-Doping Agency (WADA) list of prohibited substances. In 2004, they became controlled substances in the U.S. as a result of the Anabolic Steroid Control Act of 2004.
Compound: Estr-5-ene-3,17-dione
SMILES: O=C1CC2=CC[C@H]3[C@H]4[C@](C(=O)CC4)(C)CC[C@@H]3[C@H]2CC1
InChIKey: WELNRNVZXWUOGT-QXUSFIETSA-N
Synonyms: Estr-5-ene-3,17-dione, 19-Nor-5-androstenedione, UNII-585LQ9KZN8, 585LQ9KZN8, EINECS 242-943-2, DTXSID50940962, .DELTA.5-ESTRENE-3,17-DIONE, (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione, (3aS,3bR,9aR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthrene-1,7-dione, RefChem:79522, DTXCID501369414, DELTA5-ESTRENE-3,17-DIONE, 19289-77-1, (8R,9S,10R,13S,14S)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione, Estr-?5-?ene-?3,?17-?dione, Progesterone Impurity 31, SCHEMBL4432080, WELNRNVZXWUOGT-QXUSFIETSA-N, 19-Norandrost-5-ene-3,17-dione, AKOS015961313, DB01443, AC-28723, PD060335, DB-254611, NS00052698, Q27261563, (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,4H)-dione
Theoretical properties:
molecular_formula: C18H24O2
molecular_weight: 272.4 g/mol
exact_mass: 272.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 19-Nor-5-androstenedione, also known as estr-5-ene-3,17-dione, is a synthetic, orally active anabolic-androgenic steroid (AAS) and a derivative of 19-nortestosterone (nandrolone) that was never introduced for medical use. It is an androgen prohormone of nandrolone and of other 19-norandrostanes.
19-Nor-5-androstenedione, 19-nor-5-androstenediol, and other 19-norandrostane prohormones were considered to be nutritional supplements and were sold over-the-counter in the United States as a result of the Dietary Supplement Health and Education Act of 1994 (DSHEA). However, they were banned from sports in 1999 by the International Olympic Committee (IOC) and are currently on the World Anti-Doping Agency (WADA) list of prohibited substances. In 2004, they became controlled substances in the U.S. as a result of the Anabolic Steroid Control Act of 2004.
Compound: 1-Androsterone
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@]4(C=C[C@H](O)C[C@@H]4CC3)C)CC2)CC1)C
InChIKey: DYMROBVXGSLPAY-LUJOEAJASA-N
Synonyms: 1-Androsterone, 23633-63-8, U5M72D8OWZ, 3beta-Hydroxy-5alpha-androst-1-en-17-one, 5alpha-Androst-1-en-17-one, 3beta-hydroxy-, DTXSID20737265, (3beta,5alpha)-3-Hydroxyandrost-1-en-17-one, Androst-1-en-17-one, 3-hydroxy-, (3beta,5alpha)-, RefChem:74908, DTXCID00688009, 1-Dehydroepiandrosterone, 1-Dehydro Epiandrosterone, UNII-U5M72D8OWZ, 1-androstene-3beta-ol,17-one, (3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one, 1-Dehydro Epiandrosterone (1.0mg/mL in Methanol), 1-ANDROSTENOLONE, 1-ANDRO, SCHEMBL2499091, FD20906, 1-Dehydro Epiandrosterone (1 mg/mL in Methanol), Q27290720, 3.BETA.-HYDROXY-5.ALPHA.-ANDROST-1-EN-17-ONE, (3.BETA.,5.ALPHA.)-3-HYDROXYANDROST-1-EN-17-ONE, 5.ALPHA.-ANDROST-1-EN-17-ONE, 3.BETA.-HYDROXY-, ANDROST-1-EN-17-ONE, 3-HYDROXY-, (3.BETA.,5.ALPHA.)-
Theoretical properties:
molecular_formula: C19H28O2
molecular_weight: 288.4 g/mol
exact_mass: 288.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Androsterone, or 3α-hydroxy-5α-androstan-17-one, is an endogenous steroid hormone, neurosteroid, and putative pheromone. It is a weak androgen with a potency that is approximately 1/7 that of testosterone. Androsterone is a metabolite of testosterone and dihydrotestosterone (DHT). In addition, it can be converted back into DHT via 3α-hydroxysteroid dehydrogenase and 17β-hydroxysteroid dehydrogenase, bypassing conventional intermediates such as androstanedione and testosterone, and as such, can be considered to be a metabolic intermediate in its own right.
Androsterone is also known to be an inhibitory androstane neurosteroid, acting as a positive allosteric modulator of the GABAA receptor, and possesses anticonvulsant effects. The unnatural enantiomer of androsterone is more potent as a positive allosteric modulator of GABAA receptors and as an anticonvulsant than the natural form. Androsterone's 3β-isomer is epiandrosterone, and its 5β-epimer is etiocholanolone. The 3β,5β-isomer is epietiocholanolone.
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@]/5(OC(OC)(C)O\C5=C\C(=O)OC)CC4)(C)CC3)CC2)CC1
InChIKey: KCQHQCDHFVGNMK-PQUNLUOYSA-N
Theoretical properties:
Physical properties:
Descriptions: