JAZL/ChemGist-CHON huggingface dataset:
Compound: Androstenediol diacetate
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](OC(=O)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)C
InChIKey: QXKRUGDXPWHXHL-FQJIPJFPSA-N
Synonyms: Androstenediol diacetate, 2099-26-5, Androst-5-ene-3beta,17beta-diol 3,17-diacetate, [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, 262F47Z2CD, Androst-5-ene-3,17-diol, 3,17-diacetate, (3beta,17beta)-, SCHEMBL607024, UNII-262F47Z2CD, Androstenediol 3,17-diacetate, DTXSID10943297, EM-1305-CS, 3beta,17betadiacetoxyandrost-5-ene, EINECS 218-264-2, 3beta,17beta diacetoxyandrost-5-ene, 5-Isoandrosten-3,17-diol diacetate, ANDROSTENEDIOL DIACETATE [MI], 3beta,17beta-diacetoxy-androst-5-en, 3beta,17beta- diacetoxyandrost-5-ene, FA67025, 5-androstene-3beta,17beta-diol diacetate, Androst-5-ene-3.beta.,17.beta.-diacetate, androst-5-ene-3beta,17beta-diol diacetate, androst-5-en-3b,17b-diol 3,17-diacetate, androst-5-ene -3beta,17beta-diol diacetate, Androst-5-ene-(3beta,17beta)-diyl diacetate, 5-Androsten-3beta,17beta-diol-3,17-diacetate, ANDROSTENEDIOL 3,17-DIACETATE, (-)-, 3beta,17beta-ANDROST-5-ENE DIOL DIACETATE, 3beta,17beta-Androst-5-ene-3,17-diyl diacetate, Androst-5-ene-3.beta.,17.beta.-diol, diacetate, Q27254035, Androst-5-ene-3,17-diol, diacetate, (3.beta.,17.beta.)-, 17-(Acetyloxy)androst-5-en-3-yl acetate, (3.beta.,17.beta.)-, ANDROST-5-ENE-3,17-DIOL, 3,17-DIACETATE, (3.BETA.,17.BETA.)-, Androst-5-ene-3,17-diyl diacetate; Androstenediol 3,17-diacetate; EM 1305-CS, [(3S,8R,9S,10R,13S,14S,17S)-17-acetoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, Acetic acid (3S,8R,10R,13S,17S)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
Theoretical properties:
molecular_formula: C23H34O4
molecular_weight: 374.5 g/mol
exact_mass: 374.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Androstenediol, or 5-androstenediol (abbreviated as A5 or Δ5-diol), also known as androst-5-ene-3β,17β-diol, is an endogenous weak androgen and estrogen steroid hormone and intermediate in the biosynthesis of testosterone from dehydroepiandrosterone (DHEA). It is closely related to androstenedione (androst-4-ene-3,17-dione).
Compound: Drupanol
SMILES: Oc1ccc(C(=C)CC(C=C)(CC=C(C)C)C)cc1
InChIKey: CRWULAJEYWVGOC-UHFFFAOYSA-N
Synonyms: Drupanol, U4JU7QTN2Q, 42041-17-8, (+)-4-(3-Ethenyl-3,6-dimethyl-1-methylene-5-hepten-1-yl)phenol, Phenol, 4-(3-ethenyl-3,6-dimethyl-1-methylene-5-heptenyl)-, (+)-, Phenol, 4-(3-ethenyl-3,6-dimethyl-1-methylene-5-hepten-1-yl)-, (+)-, RefChem:135854, UNII-U4JU7QTN2Q, (+)-Drupanol, SCHEMBL29929105, DTXSID801337088, 4-(3,6-dimethyl-1-methylene-3-vinylhept-5-enyl)phenol
Theoretical properties:
molecular_formula: C18H24O
molecular_weight: 256.4 g/mol
exact_mass: 256.182715385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Drupanol is a naturally occurring phenol that has been isolated from the seeds of Psoralea drupaceae. Although drupanol is sometimes said to be the same compound as bakuchiol, the two compounds are in fact distinct; they have the same molecular formula and weight but different chemical structures and hence are structural isomers.  Bakuchiol has been found to possess antiandrogenic activity in vitro.
Compound: 872623-99-9
SMILES: O=C1C=C2[C@](C3=CC[C@@]4([C@@](OC(=O)CCC)(C(=O)CO)CC[C@H]4[C@@H]3CC2)C)(C)CC1
InChIKey: IMSKTQNPYUKZMB-AMMWCUJOSA-N
Synonyms: 872623-99-9, 88D1Y5GBH5, CB-03-04, DTXSID501191403, Pregna-4,9(11)-diene-3,20-dione, 21-hydroxy-17-(1-oxobutoxy)-, CB-0304, 21-Hydroxy-17-(1-oxobutoxy)pregna-4,9(11)-diene-3,20-dione, RefChem:910308, DTXCID001622661, 9,11-Dehydrocortexolone 17alpha-butyrate, UNII-88D1Y5GBH5, CHEMBL3588895, SCHEMBL15753052, IMSKTQNPYUKZMB-AMMWCUJOSA-N, [(8S,10S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate, 9,11-DEHYDROCORTEXOLONE 17.ALPHA.-BUTYRATE, Q27269923, 21-Hydroxy-3,20-dioxopregna-4,9(11)-dien-17-yl butanoate, 17alpha-butanoyloxy-21-hydroxy-pregna-4,9(11)-diene-3,20-dione
Theoretical properties:
molecular_formula: C25H34O5
molecular_weight: 414.5 g/mol
exact_mass: 414.24062418 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 80.7 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: 9,11-Dehydrocortexolone 17α-butyrate (developmental code name CB-03-04) is a synthetic steroidal antiandrogen that was developed for use as a topical medication but was never marketed. It is the C17α butyrate (butanoate) ester of the 9,11-dehydrogenated analogue of 11-deoxycortisol (cortexolone). C17α esters of 11-deoxycortisol were unexpectedly found to possess antiandrogen activity, and 9,11-dehydrocortexolone 17α-butyrate was selected for development based on its optimum drug profile. In rats, the drug has been found to possess strong local antiandrogen activity and to also be active systemically upon subcutaneous injection. In addition, it has been found to possess antigonadotropic activity. In terms of topical antiandrogen potency, 9,11-dehydrocortexolone 17α-butyrate was found to be more potent than flutamide and finasteride and less than or equal to cyproterone acetate in potency. The drug has been suggested for possible development and medical use for the treatment of prostate cancer and benign prostatic hyperplasia.
SMILES: O(c1ccc(/C=C/c2ccc(OC)cc2)cc1)C
InChIKey: CAWFCZIEFIQKRV-ONEGZZNKSA-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: 1722-54-9
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@]5(OC(=O)CC5)CC4)(C)CC3)CC2)CC1
InChIKey: CXXAIOQMCGJVHT-XUJOMZSTSA-N
Synonyms: 1722-54-9, SC 8109, SC-8109, RefChem:181631, (8R,9S,10R,13S,14S,17R)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione, 19-Norpregn-4-ene-21-carboxylicacid, 17-hydroxy-3-oxo-, g-lactone, (17a)- (9CI), NSC 70586, orb1739238, DTXSID501337091, NSC70586, NSC-70586, 19-Nor-17.alpha.-pregn-4-ene-21-carboxylic acid, .gamma.-lactone, 19-Norpregn-4-ene-21-carboxylic acid, .gamma.-lactone, (17.alpha.)-, 17-Hydroxy-3-oxo-19-nor-17alpha-pregn-4-ene-21-carboxylic acid gamma-lactone, 19-Nor-17alpha-pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone, 19-Norpregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone, (17alpha)-
Theoretical properties:
molecular_formula: C21H28O3
molecular_weight: 328.4 g/mol
exact_mass: 328.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: SC-8109 is a steroidal antimineralocorticoid of the spirolactone group which was never marketed. It is a potent antagonist of the mineralocorticoid receptor and is more potent than the related drug SC-5233 (of which SC-8109 is the 19-nor analogue). However, SC-8109 was found to have relatively low oral bioavailability and potency, though it nonetheless produced a mild diuretic effect in patients with congestive heart failure. Spironolactone (SC-9420; Aldactone), another spirolactone, followed and had both good oral bioavailability and potency, and was the first antimineralocorticoid to be marketed.
In addition to its antimineralocorticoid activity, SC-8109 shows potent progestogenic activity, with similar potency relative to that of progesterone. Its analogue, SC-5233, possesses similar but less potent progestogenic activity. In addition, SC-5233 has been assessed and found to possess some antiandrogenic activity, antagonizing the effects of testosterone in animals, and SC-8109 may as well.
Compound: 16alpha-Hydroxyprogesterone
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)C)[C@@H](C4)O)(C)CC3)CC2)(C)CC1
InChIKey: LOVNYFVWYTXDRE-RMWFXKKMSA-N
Synonyms: 16alpha-Hydroxyprogesterone, 438-07-3, 16alpha-Hydroxypregn-4-ene-3,20-dione, 16.alpha.-Hydroxyprogesterone, UNII-Y7JT9A46EO, 16-ALPHA-HYDROXYPROGESTERONE, 16alpha-hydroxyprogesterone1, Y7JT9A46EO, NSC 53910, NSC 523249, NSC-53910, NSC-523249, CHEBI:15826, Pregn-4-ene-3,20-dione, 16.alpha.-hydroxy-, DTXSID001017030, Pregn-4-ene-3,20-dione, 16-hydroxy-, (16.alpha.)-, 16.ALPHA.-HYDROXY-4-PREGNENE-3,20-DIONE, 16-Hydroxypregn-4-ene-3,20-dione-, (16.alpha.)-, 16.ALPHA.-HYDROXY-.DELTA.4-PREGNENE-3,20-DIONE, 16alpha-Hydroxy-4-pregnene-3,20-dione, 16alpha-Hydroxy-Delta4-pregnene-3,20-dione, RefChem:79078, DTXCID901475221, Pregn-4-ene-3,20-dione, 16alpha-hydroxy-, 16-Hydroxypregn-4-ene-3,20-dione-, (16alpha)-, Pregn-4-ene-3,20-dione, 16-hydroxy-, (16alpha)-, LOVNYFVWYTXDRE-RMWFXKKMSA-N, LOVNYFVWYTXDRE-UHFFFAOYSA-N, 16|A-Hydroxy Progesterone, 16alpha-Hydroxy Progesterone, 16a-Hydroxy Progesterone, (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 16|A-Hydroxyprogesterone, Pregn-4-ene-3, 16.alpha.-hydroxy-, Pregn-4-ene-3, 16-hydroxy-, (16.alpha.)-, 16-Hydroxy progesterone, 16-alfa-Hydroxy Progesterone, SCHEMBL638332, orb2941066, CHEMBL1908005, NSC53910, LMST02030182, NSC523249, 16a-hydroxy-4-pregnene-3,20-dione, HY-131654, Q27098246, (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
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: 1
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 16alpha-hydroxyprogesterone is a 16alpha-hydroxy steroid. It is functionally related to a progesterone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The enzyme 16α-hydroxyprogesterone dehydratase (EC 4.2.1.98) catalyzes the chemical reaction

16α-hydroxyprogesterone = 16,17-didehydroprogesterone + H2O
This enzyme belongs to the family of lyases, specifically the hydro-lyases, which cleave carbon-oxygen bonds.  The systematic name of this enzyme class is 16α-hydroxyprogesterone hydro-lyase (16,17-didehydroprogesterone-forming). Other names in common use include hydroxyprogesterone dehydroxylase, 16α-hydroxyprogesterone dehydroxylase, 16α-dehydroxylase, and 16α-hydroxyprogesterone hydro-lyase.
Compound: Pregna-4,11-diene-3,20-dione
SMILES: O=C1C=C2[C@]([C@H]3C=C[C@@]4([C@@H](C(=O)C)CC[C@H]4[C@@H]3CC2)C)(C)CC1
InChIKey: XMUAORABVRJUDU-LEKSSAKUSA-N
Synonyms: Pregna-4,11-diene-3,20-dione, 11-Dehydroprogesterone, 2625-60-7, UNII-YUL6GTR69Y, YUL6GTR69Y, 11,12-DIDEHYDROPROGESTERONE, NSC 22020, NSC-22020, BRN 3219163, DTXSID90180885, 4-07-00-02457 (Beilstein Handbook Reference), RefChem:77813, DTXCID30103376, (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, CHEMBL44282, 4,11-pregnadiene-3,20-dione, CHEBI:34929, NSC22020, Q27116323
Theoretical properties:
molecular_formula: C21H28O2
molecular_weight: 312.4 g/mol
exact_mass: 312.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pregna-4,11-diene-3,20-dione is a 20-oxo steroid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 11-Dehydroprogesterone, also known as pregna-4,11-diene-3,20-dione, is a steroidal progestin that was never marketed. It was found to be 2- to 3-fold as potent as progesterone as a progestogen in animal bioassays, although other studies found them to be equivalent in potency. 11-Dehydroprogesterone has been studied in women. It was discovered in the 1930s or 1940s, and was one of the earliest synthetic progestogens.
Compound: Pentarane A
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@]5(C(=O)C)CCCC[C@@H]5C4)(C)CC3)CC2)(C)CC1
InChIKey: QRVBGQLTPQQFJY-IEHCJHDVSA-N
Synonyms: Pentarane A, 16alpha,17alpha-Cyclohexanoprogesterone, 38522-51-9, UMG87A58PN, DTXSID20959389, 16,24-Cyclo-21-norchol-4-en-3-one, 17-acetyl-, (16beta,17alpha)-, RefChem:171463, DTXCID401387267, UNII-UMG87A58PN, (4ar,4bs,6as,6bs,10ar,11as,11br)-6b-acetyl-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-2h-indeno[2,1-a]phenanthren-2-one, SCHEMBL29694165, 16alpha,17alpha-Cyclohexanopregn-4-ene-3,20-dione
Theoretical properties:
molecular_formula: C25H36O2
molecular_weight: 368.6 g/mol
exact_mass: 368.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 27
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pentarane A, also known as D'6-pentarane or pregna-D'6-pentarane, as well as 16α,17α-cyclohexanoprogesterone, 16α,17α-tetramethylenepregn-4-ene-3,20-dione, or 17α-acetyl-16β,24-cyclo-21-norchol-4-en-3-one, is a steroidal progestin that was developed by the Zelinskii Institute of Organic Chemistry of the Russian Academy of Sciences and was never marketed. The 6α-methylated analogue of pentarane A is known as mecigestone or as pentarane B.
Compound: SCHEMBL342992
SMILES: O=C1O[C@H](CCC[C@@H](O)CCCC=Cc2c1c(O)cc(O)c2)C
InChIKey: FPQFYIAXQDXNOR-JSGCOSHPSA-N
Synonyms: SCHEMBL342992, HMS2433I07, AKOS030254649
Theoretical properties:
molecular_formula: C18H24O5
molecular_weight: 320.4 g/mol
exact_mass: 320.16237386 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL343610
SMILES: O=C1O[C@H](CCC[C@H](O)CCCC=Cc2c1c(O)cc(O)c2)C
InChIKey: FPQFYIAXQDXNOR-GXTWGEPZSA-N
Synonyms: SCHEMBL343610, DTXSID90860534, NS00121386, (3S,7R)-3,4,5,6,7,8,9,10-Octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one, 675588-20-2
Theoretical properties:
molecular_formula: C18H24O5
molecular_weight: 320.4 g/mol
exact_mass: 320.16237386 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DTXSID201337092
SMILES: O(c1cc2c(cc(C(C(CO)(C)C)CC)cc2)cc1)Cc3ccccc3
InChIKey: FRDCVULRLQYMDS-UHFFFAOYSA-N
Synonyms: DTXSID201337092, 3a[6a(Benzyloxy)naphthalena2ayl]a2,2a dimethylpentana1aol
Theoretical properties:
molecular_formula: C24H28O2
molecular_weight: 348.5 g/mol
exact_mass: 348.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SERBA-2
SMILES: O1c2c(cc(O)cc2)[C@H]3CCC[C@H]3[C@H]1c4ccc(O)cc4
InChIKey: XIESSJVMWNJCGZ-HDMKZQKVSA-N
Synonyms: SERBA-2, 533884-08-1, 43VZ8ET5RC, Selective estrogen receptor beta agonist-2, (3aR,4S,9bS)-1,2,3,3a,4,9b-Hexahydro-4-(4-hydroxyphenyl)cyclopenta(C)(1)benzopyran-8-ol, Cyclopenta(C)(1)benzopyran-8-ol, 1,2,3,3a,4,9b-hexahydro-4-(4-hydroxyphenyl)-, (3aR,4S,9bS)-, RefChem:182497, rel-Erteberel, (-)-Erteberel, 533883-77-1, UNII-43VZ8ET5RC, Cyclopenta[c][1]benzopyran-8-ol, 1,2,3,3a,4,9b-hexahydro-4-(4-hydroxyphenyl)-, (3aR,4S,9bS)-rel-, CHEMBL216355, orb1297871, orb1297872, SCHEMBL14102412, BDBM19969, DTXSID901337093, HY-18295A, AKOS040759977, TS-10054, HY-151230, CS-0610529, CS-0890272, (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol, (2S,6R,7S)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0;{2,6}]trideca-1(13),9,11-trien-12-ol
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: 1
heavy_atom_count: 21
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An organic heterotricyclic compound that is 1,2,3,3a,4,9b-hexahydrocyclopenta[<em>c</em>]chromene substituted by 4-hydroxyphenyl and hydroxy groups at positions 4 and 8, respectively (the 3a<i>S</i>,4<i>R</i>,9b<i>R</i>-stereoisomer). It is an estrogen receptor β agonist and exhibits antineoplastic activity.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: SERBA-2, short for selective estrogen receptor beta agonist-2, is a synthetic, nonsteroidal estrogen which acts as a selective ERβ agonist. For the ERα and ERβ, SERBA-2 has affinities (Ki) of 14.5 nM and 1.54 nM, efficacies of 85% and 100%, and EC50 values of 85 nM and 3.61 nM, respectively, demonstrating 9-fold binding selectivity and 11-fold functional selectivity for the ERβ over the ERα. An enantiomer of SERBA-2, erteberel (SERBA-1), is more potent and selective in comparison and is under development for the treatment of schizophrenia.
Compound: 4-Methoxyestradiol
SMILES: O(c1c(O)ccc2c1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C
InChIKey: BCWZIZLVBYHFES-PYEWSWHRSA-N
Synonyms: 4-Methoxyestradiol, 26788-23-8, 4-Methoxyestradiol-17beta, R6YV5Q2LKS, 4-MeOE2, DTXSID50949596, Estra-1,3,5(10)-triene-3,17-diol, 4-methoxy-, (17beta)-, 4-methoxyestradiol-17 beta, RefChem:99645, 4-MeE2, DTXCID901377780, 4-Methoxy 17beta-estradiol, 4-methoxy-17beta-estradiol, 4-Methoxy 17b-Estradiol, (8R,9S,13S,14S,17S)-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol, CHEMBL4084860, 4-methoxyestra-1,3,5(10)-triene-3,17beta-diol, 4-Methoxy-3,17beta-dihydroxy-1,3,5[10]-estratriene, (17beta)-4-methoxyestra-1,3,5(10)-triene-3,17-diol, 1,3,5(10)-Estratrien-3,4,17beta-triol 4-methyl ether, Estra-1,3,5(10)-triene-3,17-diol, 4-methoxy-, (17beta)-; Estra-1,3,5(10)-triene-3,17beta-diol, 4-methoxy- (8CI); (17beta)-4-Methoxyestra-1,3,5(10)-triene-3,17-diol; 4-Methoxy-17beta-estradiol; 4-Methoxyestradiol, 4-methoxy-estradiol, UNII-R6YV5Q2LKS, 4-Methoxy 17?-Estradiol, 4-Methoxy 17??-Estradiol, orb1685289, orb3141071, SCHEMBL2596534, SCHEMBL31544736, CHEBI:136975, BDBM50252402, MSK163849, AKOS027378613, FM25169, MSK163849-100A, (1S,3aS,3bR,9bS,11aS)-6-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol, DA-59793, HY-148296, CS-0618406, 4-methoxy-estra-1,3,5(10)-triene-3beta-ol, 4-Methoxyestra-1,3,5(10)-triene-3,17b-diol, 4-Methoxy-1,3,5[10]-estratriene-3,17beta-diol, (17b)-4-Methoxy-estra-1,3,5(10)-triene-3,17-diol, 3,17beta-dihydroxy-4-methoxy-1,3,5[10]-estratriene, 3,4,17beta-trihydroxy-1,3,5[10]-estratriene 4-methyl ether, 4-Methoxy 17beta-estradiol Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C19H26O3
molecular_weight: 302.4 g/mol
exact_mass: 302.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-methoxy-17beta-estradiol is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a member of phenols, a 17beta-hydroxy steroid, an aromatic ether and a 3-hydroxy steroid. It is functionally related to a 17beta-estradiol.
chebi: A 17β-hydroxy steroid that is 17β-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methoxyestradiol (4-ME2) is an endogenous, naturally occurring methoxylated catechol estrogen and metabolite of estradiol that is formed by catechol O-methyltransferase via the intermediate 4-hydroxyestradiol. It has estrogenic activity similarly to estrone and 4-hydroxyestrone.
Compound: 4-Methoxyestrone
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H](c4c(c(OC)c(O)cc4)CC3)CC2)CC1)C
InChIKey: PUEXVLNGOBYUEW-BFDPJXHCSA-N
Synonyms: 4-Methoxyestrone, 58562-33-7, 4-Hydroxyestrone-4-methyl ether, 3-hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one, EX27GM9MHY, DTXSID40904316, 4-MeOE1, CHEBI:136972, Estra-1,3,5(10)-trien-17-one, 3-hydroxy-4-methoxy-, 3-hydroxy-4-methoxy-estra-1,3,5(10)-trien-17-one, RefChem:99646, 4-OMeE1, 4-MeE1, DTXCID801333474, 4-Methoxy Estrone, (8R,9S,13S,14S)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one, 4-Methoxy-[13C,2H3]-estrone, (8R,9S,13S,14S)-3-HYDROXY-4-METHOXY-13-METHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA(A)PHENANTHREN-17-ONE, Estra-1,3,5(10)-trien-17-one, 3-hydroxy-4-methoxy-; Estrone, 4-methoxy- (6CI); 3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one; 4-Methoxyestrone, UNII-EX27GM9MHY, ESTRONE, 4-METHOXY-, orb1685290, orb3141070, SCHEMBL3756646, CHEMBL1627349, SCHEMBL29687949, MSK165859, AKOS030240734, FM25179, MSK165859-100M, PD164111, CS-0137330, NS00116153, 4-Methoxyestrone Solution in Methanol, 100ug/mL, Q26998375, (3AS,3BR,9BS,11AS)-7-HYDROXY-6-METHOXY-11A-METHYL-1H,2H,3H,3AH,3BH,4H,5H,9BH,10H,11H,11AH-CYCLOPENTA(A)PHENANTHREN-1-ONE
Theoretical properties:
molecular_formula: C19H24O3
molecular_weight: 300.4 g/mol
exact_mass: 300.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-methoxyestrone is a 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a genotoxin, a biomarker and a human metabolite. It is a 17-oxo steroid, a member of phenols, an aromatic ether and a 3-hydroxy steroid. It is functionally related to an estrone.
chebi: A 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methoxyestrone (4-ME1) is an endogenous, naturally occurring methoxylated catechol estrogen and metabolite of estrone that is formed by catechol O-methyltransferase via the intermediate 4-hydroxyestrone. It has estrogenic activity similarly to estrone and 4-hydroxyestrone.
SMILES: Oc1cc2c(C3=C(c4c(cc(O)cc4)C[C@H]3CC)C(C2)CC)cc1
InChIKey: MASYAWHPJCQLSW-KWCCSABGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carbotetracyclic compound that is 5,6,11,12-tetrahydrochrysene substituted by hydroxy groups at positions 2 and 8 and by ethyl groups at positions 5 and 11 (the 5<i>R</i>,11<i>R</i>-stereoisomer). It is an agonist of ER-α and antagonist of ER-β receptors.