JAZL/ChemGist-CHON huggingface dataset:
Compound: Hexolame
SMILES: Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](NCCCCCCO)CC4)(C)CC3)CC2)cc1
InChIKey: DPRSBWGNESQTLG-DJCPXJLLSA-N
Synonyms: Hexolame, 110346-23-1, ESL7LZ0FOL, DTXSID10911613, N-(3-Hydroxy-1,3,5(10)-estratrien 17-yl)-6-hydroxyhexylamine, Estra-1,3,5(10)-trien-3-ol, 17-((6-hydroxyhexyl)amino)-, (17beta)-, RefChem:146314, DTXCID501340646, NSC357293, (8R,9S,13S,14S,17S)-17-(6-hydroxyhexylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, UNII-ESL7LZ0FOL, orb3027853, NSC-357293, 17beta-[(6-Hydroxyhexyl)amino]estra-1(10),2,4-trien-3-ol, Estra-1,5(10)-trien-3-ol, 17-[(6-hydroxyhexyl)amino]-, (17.beta.)-, (17.BETA.)-17-((6-HYDROXYHEXYL)AMINO)ESTRA-1,3,5(10)-TRIEN-3-OL, ESTRA-1,3,5(10)-TRIEN-3-OL, 17-((6-HYDROXYHEXYL)AMINO)-, (17.BETA.)-
Theoretical properties:
molecular_formula: C24H37NO2
molecular_weight: 371.6 g/mol
exact_mass: 371.282429423 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hexolame, also known as 17β-((6-hydroxyhexyl)amino)estradiol, is a synthetic, steroidal estrogen and a 17β-aminoestrogen with anticoagulant effects that was first described in 1990 and was never marketed.
Compound: aminoestradiol
SMILES: Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](N)CC4)(C)CC3)CC2)cc1
InChIKey: VPONVJPFULJPAN-ZBRFXRBCSA-N
Synonyms: aminoestradiol, 17betaAE2, 17beta-Aminoestradiol, 566D62CJB8, 17beta-Aminoestradiol (17betaae2), (17beta)-17-Aminoestra-1,3,5(10)-trien-3-ol, 17.BETA.AE2, 17.BETA.-AMINOESTRADIOL, 17beta-Aminoestra-1,3,5(10)-trien-3-ol, Estra-1,3,5(10)-trien-3-ol, 17beta-amino-, (+)-17beta-Aminoestra-1,3,5(10)-trien-3-ol, D-17beta-amino-3-hydroxy-1,3,5(10)-estratriene, 20989-33-7, 17.BETA.-AMINOESTRADIOL (17.BETA.AE2), 17.BETA.-AMINOESTRA-1,3,5(10)-TRIEN-3-OL, Estra-1,3,5(10)-trien-3-ol, 17-amino-, (17beta)-, ESTRA-1,3,5(10)-TRIEN-3-OL, 17.BETA.-AMINO-, (+)-17.BETA.-AMINOESTRA-1,3,5(10)-TRIEN-3-OL, (17.BETA.)-17-AMINOESTRA-1,3,5(10)-TRIEN-3-OL, D-17.BETA.-AMINO-3-HYDROXY-1,3,5(10)-ESTRATRIENE, ESTRA-1,3,5(10)-TRIEN-3-OL, 17-AMINO-, (17.BETA.)-, RefChem:197176, UNII-566D62CJB8, SCHEMBL6257776, VPONVJPFULJPAN-ZBRFXRBCSA-N, DTXSID401337012, 17-Aminoestra-1,3,5(10)-trien-3-ol #, 3-Hydroxy-17-.beta.-aminoestra-1,3,5(10)-triene
Theoretical properties:
molecular_formula: C18H25NO
molecular_weight: 271.4 g/mol
exact_mass: 271.193614421 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: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Aminoestradiol (AE2), also known as 17β-aminoestradiol (17βAE2) or as 17β-aminoestra-1,3,5(10)-trien-3-ol, is a synthetic, steroidal estrogen and a 17β-aminoestrogen with anticoagulant effects that was never marketed. It is an analogue of estradiol in which the C17β hydroxyl group has been replaced with an amine group. AE2 has profoundly reduced estrogenic potency compared to estradiol; its EC50 for activation of the ERα was found to be 1.82 μM, whereas that of estradiol was 2.14 nM (relative potency 0.12 for AE2 versus 100 for estradiol, or roughly a 1,000-fold difference). It binds with low relative affinity to both the ERα and ERβ and has estrogenic activity that is greatly mediated through the ERβ and to a lesser extent through the ERα.
Compound: 17-Estradiol cyclooctyl acetate
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)CC1)C)CC5CCCCCCC5
InChIKey: CZCGBAHDFURTGU-VMBLQBCYSA-N
Synonyms: 17-Estradiol cyclooctyl acetate, 66791-46-6, RefChem:921174, E2-COOA, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-cyclooctaneacetate, 266-479-5, [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-cyclooctylacetate, EINECS 266-479-5, Estradiol cyclooctyl acetate, SCHEMBL9547829, SCHEMBL32662059, DTXSID10985354, CHEBI:231104, Estradiol 17beta-cyclooctylacetate, NS00053644, 3-Hydroxyestra-1(10),2,4-trien-17beta-yl cyclooctylacetate, Estra-1,3,5(10)-triene-3,17beta-diol 17-(cyclooctaneacetate)
Theoretical properties:
molecular_formula: C28H40O3
molecular_weight: 424.6 g/mol
exact_mass: 424.29774513 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 31
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 17-Estradiol cyclooctyl acetate is a steroid ester.
wikipedia: Estradiol cyclooctyl acetate (E2COA), or estradiol 17β-cyclooctylacetate, also known as estra-1,3,5(10)-triene-3,17β-diol 17β-cyclooctylacetate, is an estrogen medication and an estrogen ester – specifically, the 17β-cyclooctylacetate ester of estradiol – which has been studied for use in hormone replacement therapy for ovariectomized women and as a hormonal contraceptive in combination with a progestin but was never marketed. It has greater oral bioavailability than does micronized estradiol due to absorption via the lymphatic system and hence partial bypassing of first-pass metabolism. It is approximately twice as potent as micronized estradiol orally and has a comparatively reduced impact on liver parameters such as changes in sex hormone-binding globulin production. It was investigated in combination with desogestrel as a birth control pill, but resulted in unacceptable menstrual bleeding patterns and was not further developed.
Compound: beta-Zearalanol
SMILES: O=C1O[C@H](CCC[C@@H](O)CCCCCc2c1c(O)cc(O)c2)C
InChIKey: DWTTZBARDOXEAM-JSGCOSHPSA-N
Synonyms: beta-Zearalanol, Taleranol, 42422-68-4, Taleranolum, P-1560, DTXSID3022532, HUN219N434, estrogen P-1560, RefChem:890786, DTXCID902532, (7S,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo(12.4.0)octadeca-1(14),15,17-trien-13-one, beta zearalanol, beta-Zeranol, b-Zeranol, CHEMBL491510, (3S,7S)-3,4,5,6,7,8,9,10,11,12-Decahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one, (3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one, CHEBI:35071, beta-Zearalanol 10 microg/mL in Acetonitrile, (4S,8S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one, 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S-(3R*,7R*)), Taleranol [USAN:INN], Taleranolum [INN-Latin], UNII-HUN219N434, P 1560, (3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-benzo[c][1]oxacyclotetradecin-1-one, ?-ZEARALANOL, TALERANOL [INN], Taleranol (USAN/INN), TALERANOL [USAN], Epitope ID:933251, BIDD:ER0109, SCHEMBL343276, MSK7201B, SCHEMBL29554859, beta-Zearalanol, ~98% (HPLC), MSK7201B-100A, HY-N6740, (6S,10S)-6-(6,10-Dihydroxyundecyl)-beta-resorcyclic acid mu-lactone, BBL036409, BDBM50250268, MFCD00151077, MFCD01793835, STK078170, AKOS001582522, CCG-208500, NCGC00263515-03, BZ162710, VS-13472, CS-0099775, NS00098477, D05992, G12409, AB01329960-02, beta-Zearalanol Solution in Acetonitrile, 100ug/mL, Q27116399, 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S,7S)-
Theoretical properties:
molecular_formula: C18H26O5
molecular_weight: 322.4 g/mol
exact_mass: 322.17802393 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:
pubchem: Beta-Zearalanol is a macrolide.
chembl: TALERANOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: The beef hormone controversy or beef hormone dispute is a disagreement over the use of growth hormones in beef production.
In 1989, the European Communities banned the import of meat that contained artificial beef growth hormones, although they were approved for use in the United States. In 2003 estradiol-17β was permanently banned, while provisionally banning five others. World Trade Organization (WTO) rules permit such bans, but only where a signatory presents valid scientific evidence that the ban is a health and safety measure. Canada and the United States opposed this ban, taking the EU to the WTO Dispute Settlement Body. In 1997, the WTO Dispute Settlement Body ruled against the EU.
It remains one of the most intractable agricultural trade controversies since the establishment of the WTO. It is not the same as the UK–EU dispute over bovine spongiform encephalopathy, although both have been termed the "beef war".
Compound: 4-HYDROXYESTRADIOL
SMILES: Oc1c(O)ccc2c1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
InChIKey: QOZFCKXEVSGWGS-ZHIYBZGJSA-N
Synonyms: 4-HYDROXYESTRADIOL, 5976-61-4, 4-OH-Estradiol, 4-Hydroxyestradiol-17beta, 4-hydroxyestradiol-17 beta, 3,4,17beta-estriol, 4OHE2, 4-Hydroxy-17-beta-estradiol, (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol, CHEBI:62845, C3ZO03450E, estra-1,3,5(10)-triene-2,4,17beta-triol, 3,4,17beta-trihydroxy-1,3,5[10]-estratriene, 1,3,5[10]-ESTRATRIENE-3,4,17BETA-TRIOL, 1,3,5(10)-Estratriene-3,4,17beta-triol, estra-1,3,5(10)-triene-3,14,17beta-triol, 3,4,17beta-Trihydroxy-1,3,5(10)-Estratriene, (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthrene-3,4,17-triol, RefChem:99313, 4-OHE2, 637-368-2, 4-hydroxy-17beta-estradiol, 4-hydroxy-estradiol, 4-Hydroxy-17b-estradiol, MLS000069567, SMR000058747, (1S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,6,7-triol, UNII-C3ZO03450E, CCRIS 8710, DTXSID3022374, 4-hydroxylestradiol, Opera_ID_1797, 4,17 dihydroxy estradiol, 4-Hydroxy-17?-estradiol, Epitope ID:159259, BIDD:ER0171, SCHEMBL224398, 4-Hydroxy-17 beta -estradiol, CHEMBL1412489, SCHEMBL29506781, BDBM34649, cid_5282360, HMS2234M15, MSK163850Z, LMST02010028, MFCD00063335, MSK163850, 4-Hydroxyestradiol, analytical standard, FH24183, NCGC00247036-01, PD133744, NS00040591, Estra-1,3,5(10)-triene-3,4,17beta-triol, ESTRADIOL METABOLITE (4-HYDROXYESTRADIOL), (17b)-Estra-1,3,5(10)-triene-3,4,17-triol, (17beta)-estra-1,3,5(10)-triene-3,4,17-triol, ESTRA-1,3,5(10)-TRIENE-3,4,17-beta-TRIOL, Q27104901, 1,3,5(10)-ESTRATRIENE-3,4,17.BETA.-TRIOL, Estra-1,3,5(10)-triene-3,4,17-triol, (17.beta.)-
Theoretical properties:
molecular_formula: C18H24O3
molecular_weight: 288.4 g/mol
exact_mass: 288.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-hydroxy-17beta-estradiol is a 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. It has a role as a metabolite. It is functionally related to a 17beta-estradiol.
chebi: A 4-hydroxy steroid that consists of 17β-estradiol having an additional hydroxy group at position 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Hydroxyestradiol (4-OHE2), also known as estra-1,3,5(10)-triene-3,4,17β-triol, is an endogenous, naturally occurring catechol estrogen and a minor metabolite of estradiol. It is estrogenic, similarly to many other hydroxylated estrogen metabolites such as 2-hydroxyestradiol, 16α-hydroxyestrone, estriol (16α-hydroxyestradiol), and 4-hydroxyestrone but unlike 2-hydroxyestrone.
Compound: 4-Hydroxyestrone
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H](c4c(c(O)c(O)cc4)CC3)CC2)CC1)C
InChIKey: XQZVQQZZOVBNLU-QDTBLXIISA-N
Synonyms: 4-Hydroxyestrone, 3131-23-5, 3,4-Dihydroxyestra-1,3,5(10)-trien-17-one, 3,4-dihydroxy-1,3,5(10)-estratrien-17-one, CHEBI:87602, DTXSID00904312, 3MN57C55S2, ESTRA-1,3,5(10)-TRIEN-17-ONE, 3,4-DIHYDROXY-, RefChem:99317, 4-OHE1, DTXCID701333469, (15R)-5,6-dihydroxy-15-methyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-2,4,6-trien-14-one, 4-OHE(1), 4-Hydroxy Estrone, (8R,9S,13S,14S)-3,4-Dihydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one, (8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one, 1,3,5(10)-Estratriene-3,4-diol-17-one, 3,4-dihydroxy-estra-1,3,5(10)-trien-17-one, UNII-3MN57C55S2, CCRIS 9275, XQZVQQZZOVBNLU-QDTBLXIISA-N, Estrone Impurity 4, BRN 1999480, estra-1,3,5(10)-triene-3,4-diol-17-one, Epitope ID:850770, BIDD:ER0089, SCHEMBL223170, CHEMBL1743300, MFCD00079358, MSK011001, 4-Hydroxyestrone, >=90% (HPLC), AKOS027320445, FH23995, HY-W009300, MSK011001-100A, NCGC00485311-01, MS-24093, PD151151, NS00040592, G77002, 4-Hydroxyestrone 100 microg/mL in Acetonitrile, 4-Hydroxyestrone Solution in Acetonitrile, 100ug/mL, Q27159765, 4-Hydroxyestrone; (8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
Theoretical properties:
molecular_formula: C18H22O3
molecular_weight: 286.4 g/mol
exact_mass: 286.15689456 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-hydroxyestrone is a 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has a role as an estrogen, a carcinogenic agent and a human urinary metabolite. It is a phenolic steroid, a 17-oxo steroid, a member of catechols, a 3-hydroxy steroid and a 4-hydroxy steroid. It is functionally related to an estrone.
chebi: A 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Hydroxyestrone (4-OHE1), also known as estra-1,3,5(10)-triene-3,4-diol-17-one, is an endogenous, naturally occurring catechol estrogen, neuroestrogen and a minor metabolite of estrone and estradiol. It is estrogenic, similarly to many other hydroxylated estrogen metabolites such as 2-hydroxyestradiol, 16α-hydroxyestrone, estriol (16α-hydroxyestradiol), and 4-hydroxyestradiol but unlike 2-hydroxyestrone. 4-OHE1 is also categorized as a carcinogen.
Compound: 21-Deoxycortisone
SMILES: O=C1C=C2[C@]([C@H]3C(=O)C[C@@]4([C@@](O)(C(=O)C)CC[C@H]4[C@@H]3CC2)C)(C)CC1
InChIKey: PUKLDDOGISCFCP-JSQCKWNTSA-N
Synonyms: 21-Deoxycortisone, 1882-82-2, 17-Hydroxypregn-4-ene-3,11,20-trione, 60A688J7YQ, 17-alpha-Hydroxypregn-4-ene-3,11,20-trione, NSC-38722, DTXSID70172167, 4-Pregnen-17alpha-ol-3,11,20-trione, RefChem:483899, DTXCID5094658, 217-541-5, 21-Deoxy Cortisone, deoxycortisone, (8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione, 21-Desoxycortisone, NSC 38722, UNII-60A688J7YQ, EINECS 217-541-5, 21-De-oxy cortisone, SCHEMBL143924, GTPL3450, orb2695105, CHEBI:34308, NSC38722, 17a-hydroxy-4-pregnen-3,11,20-trione, 17a-Hydroxypregn-4-ene-3,11,20-trione, 6-Pregn-4-en-17a-ol-3,11,20-trione, CS-0787794, NS00026165, 17.ALPHA.-HYDROXY-11-OXOPROGESTERONE, 17alpha-Hydroxypregn-4-ene-3,11,20-trione, Pregn-4-ene-3,11,20-trione, 17-hydroxy-, H52469, 4-PREGNENE-17.ALPHA.-OL-3,11,20-TRIONE, Q27077018, 6-PREGN-4-EN-17.ALPHA.-OL-3,11,20-TRIONE
Theoretical properties:
molecular_formula: C21H28O4
molecular_weight: 344.4 g/mol
exact_mass: 344.19875937 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 71.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 21-Deoxycortisone is a corticosteroid hormone.
wikipedia: 21-Deoxycortisone, also known as 21-desoxycortisone, 11-keto-17α-hydroxyprogesterone, or 17α-hydroxypregn-4-ene-3,11,20-trione, is a naturally occurring, endogenous steroid and minor intermediate and metabolite in corticosteroid metabolism. It is related to 21-deoxycortisol (11β,17α-dihydroxyprogesterone) and is reversibly formed from it by 11β-hydroxysteroid dehydrogenase, analogously to the reversible formation of cortisone from cortisol. 21-Deoxycortisone can be transformed into cortisone by 21-hydroxylase.
Compound: EDB7R887G3
SMILES: O1c2c3c(C#N)cc(O)cc3c(C#N)cc2-c4ccc(cc4C1)O
InChIKey: UGZYFAJTTRGNOX-UHFFFAOYSA-N
Synonyms: EDB7R887G3, WAY-214156, UNII-EDB7R887G3, 1007853-40-8, 2,8-Dihydroxy-6H-benzo(d)naphtho(1,2-b)pyran-4,12-dicarbonitrile, 6H-Benzo(d)naphtho(1,2-b)pyran-4,12-dicarbonitrile, 2,8-dihydroxy-, RefChem:194789, orb2814739, SCHEMBL3384063, SCHEMBL29384472, HY-169777
Theoretical properties:
molecular_formula: C19H10N2O3
molecular_weight: 314.3 g/mol
exact_mass: 314.06914219 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 97.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: WAY-214156 is a synthetic nonsteroidal estrogen that acts as a highly selective agonist of the ERβ. It is 100-fold selective for the ERβ over the ERα with an IC50 of 4.2 nM (compare to estradiol with IC50 values of ~3–4 nM for both the ERα and ERβ). The drug is less selective for the ERβ than is prinaberel (ERB-041, WAY-202041), another selective ERβ agonist, but is more potent in comparison. WAY-214156 may produce anti-inflammatory effects via the ERβ and has been proposed as a potential treatment for inflammatory conditions such as rheumatoid arthritis.
Compound: Glabrene
SMILES: O1c2c(c(O)ccc2C3=Cc4c(cc(O)cc4)OC3)C=CC1(C)C
InChIKey: NGGYSPUAKQMTNP-UHFFFAOYSA-N
Synonyms: Glabrene, 60008-03-9, 8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol, C6Y321Q75O, 8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-2H-chromen-5-ol, RefChem:37164, 2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diol, 8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-chromen-5-ol, 2',2'-Dimethyl-2H,2'H-[3,8']bi[1-benzopyranyl]-7,5'-diol, 2',2'-dimethyl-2h,2'h-3,8'-bichromene-5',7-diol, UNII-C6Y321Q75O, CHEMBL462722, orb1684572, SCHEMBL12866254, DTXSID90208715, CHEBI:175112, HY-N3943, BDBM50267185, MFCD28100642, AKOS032949064, DA-60005, CS-0024493, Q27275267, 2',2'-Dimethyl-2H,2'H-[3,8'-bi-1-benzopyran]-5',7-diol, 2',2'-Dimethyl[3,8'-bi-2H-1-benzopyran]-5',7-diol, 9CI, (3,8'-BI-2H-1-BENZOPYRAN)-5',7-DIOL, 2',2'-DIMETHYL-, Glabrene; 2',2'-Dimethyl[3,8'-bi-2H-1-benzopyran]-5',7-diol; Glabrene
Theoretical properties:
molecular_formula: C20H18O4
molecular_weight: 322.4 g/mol
exact_mass: 322.12050905 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 200 - 203 °C
Descriptions:
pubchem: Glabrene is an isoflavonoid.
chembl: GLABRENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glabrene is an isoflavonoid that is found in Glycyrrhiza glabra (licorice). It has estrogenic activity, showing estrogenic effects on breast, vascular, and bone tissue, and hence is a phytoestrogen (IC50 for estrogen receptor binding = 1 μM). It has also been found to act as a tyrosinase inhibitor (IC50 = 3.5 μM) and to inhibit the formation of melanin in melanocytes, and for these reasons, has been suggested as a potential skin-lightening agent.
SMILES: Oc1ccc(/C=C/C(c2ccc(O)cc2)C=C)cc1
InChIKey: VEAUNWQYYMXIRB-ZZXKWVIFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A norlignan that is pentane-1,4-diene in which a hydrogen at position 1 and a hydrogen at position 3 are replaced by <em>p</em>-hydroxyphenyl groups. The isomer in which the 1,2-disubstituted double bond has <i>Z</i> configuration is known as nyasol; the corresponding <i>E</i> isomer is hinokiresinol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Methallenestrilphenol
SMILES: O=C(O)C(C(c1cc2c(cc(O)cc2)cc1)CC)(C)C
InChIKey: OKLBSPJQRWHBMY-UHFFFAOYSA-N
Synonyms: Methallenestrilphenol, (+-)-Methallenestrilphenol, N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid, UNII-6J0J47Q1NX, alpha,alpha-Dimethyl-beta-ethylallenolic acid, 6J0J47Q1NX, NSC 78296, NSC-78296, 2-Naphthalenepropanoic acid, beta-ethyl-6-hydroxy-alpha,alpha-dimethyl-, beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid, .ALPHA.,.ALPHA.-DIMETHYL-.BETA.-ETHYLALLENOLIC ACID, RefChem:156849, 2-NAPHTHALENEPROPANOIC ACID, BETA-ETHYL-6-HYDROXY-ALPHA,ALPHA-DIMETHYL-, (+-)-, 2-NAPHTHALENEPROPANOIC ACID, .BETA.-ETHYL-6-HYDROXY-.ALPHA.,.ALPHA.-DIMETHYL-, (+-)-, 15372-37-9, 3-(6-hydroxynaphthalen-2-yl)-2,2-dimethylpentanoic acid, NSC78296, (+/-)-Methallenestrilphenol, 65118-81-2, NSC-85447, NCIOpen2_004820, NCIOpen2_005098, CHEMBL1978410, CHEBI:34865, DTXSID40860807, NSC85446, NSC85447, NCI60_041726, DS-013493, 3-(6-hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid, Q27116302, 2-NAPHTHALENEPROPANOIC ACID, .BETA.-ETHYL-6-HYDROXY-.ALPHA.,.ALPHA.-DIMETHYL-, (+/-)-
Theoretical properties:
molecular_formula: C17H20O3
molecular_weight: 272.34 g/mol
exact_mass: 272.14124450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid is a member of naphthols.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Allenestrol, or allenoestrol, also known as α,α-dimethyl-β-ethylallenolic acid or as methallenestrilphenol, is a synthetic, nonsteroidal estrogen and a derivative of allenolic acid that was never marketed. A methyl ether of allenestrol, methallenestril (methallenestrol), is also an estrogen, but, in contrast to allenestrol, has been marketed.
Compound: propene, 1,1,2-triphenyl-
SMILES: c1(C(c2ccccc2)=C(c3ccccc3)C)ccccc1
InChIKey: FLTIZNYOOOPPHQ-UHFFFAOYSA-N
Synonyms: propene, 1,1,2-triphenyl-, 3677-70-1, 1,1,2-Triphenyl-1-propene, Methyltriphenylethylene, (1,2-diphenylprop-1-en-1-yl)benzene, methyl-triphenyl-ethylene, 92DB2Q7TH8, SCHEMBL3847946, SCHEMBL9806361, DTXSID601337056, 1,1',1''-Prop-1-ene-1,1,2-triyltribenzene, 1,1',1''-(1-Methyl-1-ethenyl-2-ylidene)tris[benzene], Benzene, 1,1',1''-(1-methyl-1-ethenyl-2-ylidene)tris-
Theoretical properties:
molecular_formula: C21H18
molecular_weight: 270.4 g/mol
exact_mass: 270.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 21
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Silacyclobutane (SCB) or siletane is a four-membered heterocylic ring (silacycle) consisting of one silicon atom and three carbon atoms with the general formula (CH2)3SiH2. Silacyclobutane is one of the simplest molecules in the family of organosilicon compounds. The four-membered ring framework of silacyclobutane is analogous to that of cyclobutane, but one carbon atom is replaced by silicon. The four atoms of silacyclobutane form a nonplanar, puckered ring. Derivatives of silacyclobutane are called silacyclobutanes with the general formula (CH2)3SiR2, though substituion at the carbon atom is common. Since the first synthetic report of silacyclobutane in the 1950s, silacyclobutane and its analogues have garnered considerable attention owing to their high ring strain, Lewis acidity, and tunable silicon-carbon bond activation, which enable diverse ring-opening and ring-expansion pathways. Other notable applications include using silacyclobutanes as reagents to achieve enantioselective intermolecular C–H silylation and to synthesize Si-stereogenic vinylsilanes.