JAZL/ChemGist-CHON huggingface dataset:
Compound: Toripristone
SMILES: O=C1C=C2C(=C3[C@@H](c4ccc(N(C(C)C)C)cc4)C[C@@]5([C@](O)(C#CC)CC[C@H]5[C@@H]3CC2)C)CC1
InChIKey: LOIYXTZQBQVHSF-PABOLRIOSA-N
Synonyms: Toripristone, Toripristone [INN], 91935-26-1, UNII-711D76P884, RU-40555, 711D76P884, RU40555, 17beta-Hydroxy-11beta-(p-(isopropylmethylamino)phenyl)-17-(1-propynyl)estra-4,9-dien-3-one, Toripristona, RU40555;RU-40555;Toripristone, RU 40555, orb2564363, SCHEMBL2111580, CHEMBL2105533, DTXSID50238795, (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[methyl(propan-2-yl)amino]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one, HY-19814, CS-0016782, NS00123244, Q27265909, (1S,3aS,3bS,10R,11aS)-1-Hydroxy-11a-methyl-10-{4-[methyl(propan-2-yl)amino]phenyl}-1-(prop-1-yn-1-yl)-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one, 17.BETA.-HYDROXY-11.BETA.-(P-(ISOPROPYLMETHYLAMINO)PHENYL)-17-(1-PROPYNYL)ESTRA-4,9-DIEN-3-ONE
Theoretical properties:
molecular_formula: C31H39NO2
molecular_weight: 457.6 g/mol
exact_mass: 457.298079487 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 34
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TORIPRISTONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Toripristone (INN; developmental code name RU-40555) is a synthetic, steroidal antiglucocorticoid as well as antiprogestogen which was never marketed. It is reported as a potent and highly selective antagonist of the glucocorticoid receptor (GR) (Ki = 2.4 nM), though it also acts as an antagonist of the progesterone receptor (PR).  The pharmacological profile of toripristone is said to be very similar to that of mifepristone, except that toripristone does not bind to orosomucoid (α1-acid glycoprotein). The drug has been used to study the hypothalamic-pituitary-adrenal axis and has been used as a radiotracer for the GR. Its INN was given in 1990.
SMILES: O=C1C=C2C(=C3[C@@H](c4ccc(N(C)C)cc4)C[C@@]5([C@](O)(/C=C\CO)CC[C@H]5[C@@H]3CC2)C)CC1
InChIKey: RCOWGILQXUPXEW-FUSOFXSQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: LILOPRISTONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C1C=C2C(=C3[C@@H](c4ccc(/C=N/OC(=O)NCC)cc4)C[C@@]5([C@](OC)(COC)CC[C@H]5[C@@H]3CC2)C)CC1
InChIKey: XMCOWVOJIVSMEO-RCCUTSCYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ASOPRISNIL ECAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 2-Butynoic acid
SMILES: O=C(O)C#CC
InChIKey: LUEHNHVFDCZTGL-UHFFFAOYSA-N
Synonyms: 2-Butynoic acid, 590-93-2, but-2-ynoic acid, Tetrolic acid, 3-Methylpropiolic acid, 1-Propynecarboxylic acid, W3AM9ANZ22, NSC-174116, DTXSID4060444, RefChem:468156, DTXCID6042521, 209-695-7, MFCD00004363, 2-butynoicacid, butynoic acid, 2-Butynoic acid, 98%, Tetrolsaure, 2-butynic acid, 2-butylnoic acid, EINECS 209-695-7, TetrolsA currencyure, propinecarboxylic acid, propynecarboxylic acid, NSC 174116, small carboxylic acid 15, UNII-W3AM9ANZ22, SCA15, SCHEMBL31045, SCHEMBL248509, orb1944612, SCHEMBL6743816, SCHEMBL9361809, CHEMBL4073377, GTPL12862, BBL103555, NSC174116, STL557365, AKOS005259791, CS-W007936, EBC-454720, FB12520, compound 15 [PMID: 21220428], PD209263, DB-020756, NS00034082, T1199, EN300-91328, 0D-118, 0D-154, 0D-190, 0D-226, 0D-262, 1D-190, 1D-226, 1D-262, 1D-298, F009075, Q30693372
Theoretical properties:
molecular_formula: C4H4O2
molecular_weight: 84.07 g/mol
exact_mass: 84.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 37.3 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: Tetrolic acid (2-butynoic acid) is a short-chain unsaturated carboxylic acid, described by the formula CH3−C≡C−CO2H. Salts and esters of tetrolic acid are known as tetrolates.
Compound: Capillin
SMILES: O=C(C#CC#CC)c1ccccc1
InChIKey: RAZOKRUZEQERLH-UHFFFAOYSA-N
Synonyms: Capillin, 1-phenylhexa-2,4-diyn-1-one, 2,4-HEXADIYNOPHENONE, 495-74-9, 1-Phenyl-2,4-hexadiyn-1-one, 2,4-Hexadiyn-1-one, 1-phenyl-, 9JXZ3SJG0I, NSC-113499, CHEBI:3369, DTXSID90197812, RefChem:123267, DTXCID50120303, NSC 113499, BRN 1865168, 2, 4-Hexadiynophenone, UNII-9JXZ3SJG0I, 1-Benzoyl-1,3-pentadiyne, 2,4-Hexadiynophenone, 8CI, CHEMBL4540891, SCHEMBL29543776, RAZOKRUZEQERLH-UHFFFAOYSA-N, 1-Phenyl-2,4-hexadiyn-1-one #, NSC113499, AKOS006277108, 2,4-Hexadiyn-1-one, 1-phenyl- (9CI), C08398, Q18012475
Theoretical properties:
molecular_formula: C12H8O
molecular_weight: 168.19 g/mol
exact_mass: 168.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 82 - 83 °C
Descriptions:
pubchem: Capillin is a ynone and an aromatic ketone.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Capillin is a toxic naturally occurring organic compound with the chemical formula C12H8O. The structure contains acetophenone and a polyyne (pentadiynyl) portion, conjugated together as an ynone.
Compound: 1,3-Cyclohexanedione
SMILES: O=C1CC(=O)CCC1
InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N
Synonyms: 1,3-Cyclohexanedione, 504-02-9, CYCLOHEXANE-1,3-DIONE, Dihydroresorcinol, Hydroresorcinol, Resorcinol, dihydro-, 6UK3D2BXJT, DTXSID1044433, NSC-57477, DTXCID9024433, CHEBI:17766, RefChem:72549, 207-980-0, 1,3-Cyclohexandione, 1,3 Cyclohexanedione, 1,3-Cyclohexanone, MFCD00001585, 1,3-Benzenediol, dihydro-, cyclohexane-1,3-quinone, Cyclohexane-1,3-dione; Dihydroresorcinol, 1,3-cyclohexane dione, UNII-6UK3D2BXJT, cyclohexan-1, 1, dihydro-, 1,3-cyclohexandion, EINECS 207-980-0, NSC 57477, 1,3 cyclohexandione, 1,3-cylohexanedione, 1.3-cyclohexanedione, 3,5-cyclohexanedione, cyclohexane-1,3dione, cyclohexane1,3-dione, 1,3-cyclohexane-dione, Cyclohexan-1,3-dione, cyclohexane 1,3-dione, cyclohexan- 1,3-dione, AI3-11062, cyclo-hexane-1,3-dione, WLN: L6V CVTJ, EC 207-980-0, 1,3-Cyclohexanedione, 97%, DIHYDRORESORCINOL [MI], SCHEMBL106541, SCHEMBL675775, CHEMBL363919, SCHEMBL6346250, SCHEMBL10999359, BDBM22770, Fr14478, NSC57477, STR00599, Tox21_302158, SBB061546, STL145900, AKOS000119320, AC-6960, CS-W007466, HY-W007466, PB42931, NCGC00255863-01, CAS-504-02-9, SY004453, 1,3-Cyclohexanedione [for HPLC Labeling], DB-027323, A5581, NS00006784, ST51047553, EN300-19002, C01066, F078597, J-520150, Q15401966, F0001-1313, 1,3-Cyclohexanedione, purum, for fluorescence, >=97.0% (T), Dihydro-1,3-benzenediol; 1,3-Dioxocyclohexane; Dihydroresorcinol; Hydroresorcinol; NSC 57477;
Theoretical properties:
molecular_formula: C6H8O2
molecular_weight: 112.13 g/mol
exact_mass: 112.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclohexane-1,3-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a cyclohexanedione and a beta-diketone.
chebi: A cyclohexanedione carrying oxo substituents at positions 1 and 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3-Cyclohexanedione is an organic compound with the formula (CH2)4(CO)2.  It is one of three isomeric cyclohexanediones.  It is a colorless compound that occurs naturally.  It is the substrate for cyclohexanedione hydrolase.  The compound exists mainly as the enol tautomer.
Compound: 1,2-CYCLOHEXANEDIONE
SMILES: O=C1C(=O)CCCC1
InChIKey: OILAIQUEIWYQPH-UHFFFAOYSA-N
Synonyms: 1,2-CYCLOHEXANEDIONE, Cyclohexane-1,2-dione, 765-87-7, 1,2-Dioxocyclohexane, 75C1OVW0FJ, NSC-32950, NSC-627435, DTXSID6061101, CHEBI:41674, RefChem:411468, DTXCID3047893, 212-155-3, Cyclohexanedione, 1,2-Cyclohexadione, MFCD00001648, Cyclohexan-1,2-dione, 1,2-cyclohexandione, NSC627435, 1,2-CYCLOHEXANEDIONE,KETONE FORM, CCRIS 6296, 1-2-Cyclohexanedione, EINECS 212-155-3, NSC 32950, BRN 0507419, AI3-25042, cyclohexane-dione, 1,2-cyclo hexadione, cyclohexane-1,2-quinone, UNII-75C1OVW0FJ, SCHEMBL33935, SCHEMBL64573, 4-07-00-01982 (Beilstein Handbook Reference), 1,2-Cyclohexanedione, 97%, 1,2-CYCLOHEXANEDIONE-, CHEMBL189727, orb1692934, SCHEMBL1401055, SCHEMBL6662387, NSC32950, STR04269, BBL100331, STL553968, AKOS000276702, CS-W007347, FC16073, HY-W007347, MSK170726-100B, SY018311, DB-018738, NS00004801, EN300-18736, C06105, F123100, 1,2-Cyclohexanedione (exists as tautomeric mixture), 1,2-Cyclohexanedione Solution in Acetone, 100ug/mL, Q27104480, Z90122041, InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H
Theoretical properties:
molecular_formula: C6H8O2
molecular_weight: 112.13 g/mol
exact_mass: 112.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 193.00 to 195.00 °C. @ 760.00 mm Hg
melting_point: 38 - 40 °C
Descriptions:
pubchem: Cyclohexane-1,2-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 2.
chebi: A cyclohexanedione carrying oxo substituents at positions 1 and 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclohexanedione may refer to:

1,2-Cyclohexanedione
1,3-Cyclohexanedione
1,4-Cyclohexanedione
Compound: Chaetochromin
SMILES: O=C1c2c(O)c3c(O)cc(O)c(c3cc2OC(C1C)C)-c4c(O)cc(O)c5c4cc6OC(C)C(C(c6c5O)=O)C
InChIKey: RHNVLFNWDGWACV-UHFFFAOYSA-N
Synonyms: Chaetochromin, 75514-37-3, 5,6,8-trihydroxy-2,3-dimethyl-9-(5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one, (2R,2'R,3R,3'R,9S)-2,2',3,3'-Tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl[9,9'-bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, (2R,2'R,3R,3'R,9S)-2,2',3,3'-TETRAHYDRO-5,5',6,6',8,8'-HEXAHYDROXY-2,2',3,3'-TETRAMETHYL(9,9'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 5,6,8-trihydroxy-2,3-dimethyl-9-(5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo(g)chromen-9-yl)-2,3-dihydrobenzo(g)chromen-4-one, RefChem:1049868, YME4GS90I1, Chaetochromin A, Isochaetochromin B1, NSC345647, MLS000563176, MLS000756886, CHEMBL162783, SMR000470847, (2R,2'R,3R,3'R,9S)-5,5',6,6',8,8'-Hexahydroxy-2,2',3,3'-tetramethyl-2H,2'H-[9,9'-bibenzo[g]chromene]-4,4'(3H,3'H)-dione, NSC-345647, 5,5',6,6',8,8'-Hexahydroxy-2,2',3,3'-tetramethyl-2H,2'H-[9,9'-bibenzo[g]chromene]-4,4'(3H,3'H)-dione, [9,9'-Bi-2H-naphtho[2,3-b]pyran]-4,4'(3H,3'H)-dione, 5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-, UNII-LU0I4X77BN, cid_53277, orb1740734, SCHEMBL14259468, DTXSID501337172, HMS2270N07, BDBM50124967, NCGC00246799-01, NCGC00246799-02, DA-51812, NCI60_003071, PD011540, SR-01000759871, SR-01000759871-3, (2R,2'R,3R,3'R,9R)-5,5',6,6',8,8'-Hexahydroxy-2,2',3,3'-tetramethyl-2H,2'H-[9,9'-bibenzo[g]chromene]-4,4'(3H,3'H)-dione, [9,3-b]pyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-, 112965-18-1, 1359941-98-2, 5,6,8,5'',6'',8''-Hexahydroxy-2,3,2'',3''-tetramethyl-2,3,2'',3''-tetrahydro-[9,9'']bi[benzo[g]chromenyl]-4,4''-dione
Theoretical properties:
molecular_formula: C30H26O10
molecular_weight: 546.5 g/mol
exact_mass: 546.15259702 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 1
heavy_atom_count: 40
topological_polar_surface_area: 174 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A biaryl that is 2,2',3,3'-tetrahydro-4<em>H</em>,4'<em>H</em>-9,9'-bibenzo[<em>g</em>]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2<i>R</i>,2'<i>S</i>,3<i>R</i>,3'<i>R</i> stereoisomer). It has been isolated from <em>Chaetomium gracile</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Chaetochromin, also known as 4548-G05, is an orally active, small-molecule, selective agonist of the insulin receptor. It has potent and long-lasting antidiabetic activity in vivo in mice. The drug may represent a novel potential therapeutic agent for the treatment of diabetes which is more convenient and tolerable to administer than injected insulin. It was discovered in 1981 in Chaetomium gracile fungi, and its interaction with the insulin receptor was identified in 2014.
Compound: ellipticine
SMILES: n1cc2c(c(c3[nH]c4c(c3c2C)cccc4)C)cc1
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Synonyms: ellipticine, 519-23-3, 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole, Elliptisine, NSC 71795, NSC-71795, elliptecine, 5,11-Dimethyl-6H-pyrido(4,3-b)carbazole, 117VLW7484, CHEBI:4776, DTXSID30199855, RefChem:136522, DTXCID90122346, 208-264-0, TCMDC-125546, ICIG 770, NSC71795, MFCD00010524, CHEMBL123, MLS000028487, MLS000736786, 6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-, 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-, SMR000058370, BRN 0221300, CCRIS 2003, CP 5, SR-01000003083, EINECS 208-264-0, Ellipticin, Ellipticine?, 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole; CP 5; NSC 71795, UNII-117VLW7484, ellipticine, HCl, 5,3-b]carbazole, Prestwick_194, CCG-36483, Ellipticine, synthetic, ELLIPTICINE [MI], Opera_ID_1748, Prestwick0_000614, Prestwick1_000614, Prestwick2_000614, Prestwick3_000614, Lopac-E-3380, Probes1_000152, Probes2_000130, cid_3213, Neuro_000031, Lopac0_000531, REGID_for_CID_3213, BSPBio_000548, 5-23-09-00417 (Beilstein Handbook Reference), MLS001076505, SCHEMBL138079, SPBio_002767, BPBio1_000604, orb1309545, SCHEMBL29429243, GLXC-05962, HMS1569L10, HMS2096L10, HMS2230H10, HMS3261L03, HMS3371L09, EX-A2053, Tox21_500531, BDBM50004233, AKOS024457578, CS-5294, EBC-437045, FE65641, LP00531, SDCCGSBI-0050514.P002, CCG36483; NSC71795, NCGC00015411-01, NCGC00015411-02, NCGC00015411-03, NCGC00015411-04, NCGC00015411-05, NCGC00015411-06, NCGC00015411-07, NCGC00015411-08, NCGC00015411-09, NCGC00015411-10, NCGC00015411-12, NCGC00015411-14, NCGC00015411-19, NCGC00022199-03, NCGC00022199-04, NCGC00022199-05, NCGC00261216-01, AC-35834, AS-77042, CAS-519-23-3, HY-15753, NCI60_040685, 5,11-dimethyl-2H-pyrido[4,3-b]carbazole, DB-052047, WLN: T D6 B656 FN LMJ C1 J1, EU-0100531, NS00032376, C09154, E 3380, K00071, SR-01000003083-2, SR-01000003083-6, BRD-K85985071-001-03-3, BRD-K85985071-001-16-5, BRD-K85985071-001-22-3, Q10359556
Theoretical properties:
molecular_formula: C17H14N2
molecular_weight: 246.31 g/mol
exact_mass: 246.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 28.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ellipticine is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, a polycyclic heteroarene and an indole alkaloid.
chebi: A organic heterotetracyclic compound that is pyrido[4,3-<em>b</em>]carbazole carrying two methyl substituents at positions 5 and 11.
chembl: ELLIPTECINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ellipticine is a tetracyclic alkaloid first extracted from the tree species Ochrosia elliptica and Rauvolfia sandwicensis which inhibits the enzyme topoisomerase II via intercalative binding to DNA.
Compound: 15-Hydroxydehydroisoandrosterone
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC2)[C@H](C1)O)C
InChIKey: SWXQUEHVFFSZOW-CRYRVXFVSA-N
Synonyms: 15-Hydroxydehydroisoandrosterone, 38391-29-6, 262794D86L, DTXSID90959311, Androst-5-en-17-one, 3,15-dihydroxy-, (3beta,15alpha)-, 15alpha-Hydroxy-DHEA, RefChem:78817, DTXCID601387194, 15 alpha-hydroxydehydroisoandrosterone, Abiraterone Impurity 88, (3S,8R,9S,10R,13S,14S,15S)-3,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one, 15.ALPHA.-HYDROXY-DHEA, SCHEMBL29131388, UNII-262794D86L, 15alpha-Hydroxydehydroisoandrosterone, 3beta,15alpha-Dihydroxyandrost-5-en-17-one, 3.BETA.,15.ALPHA.-DIHYDROXY-5-ANDROSTEN-17-ONE, (3.BETA.,15.ALPHA.)-3,15-DIHYDROXYANDROST-5-EN-17-ONE, ANDROST-5-EN-17-ONE, 3,15-DIHYDROXY-, (3.BETA.,15.ALPHA.)-, (3S,8R,9S,10R,13S,14S,15S)-3,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one
Theoretical properties:
molecular_formula: C19H28O3
molecular_weight: 304.4 g/mol
exact_mass: 304.20384475 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:
Compound: SCHEMBL1495782
SMILES: O1[C@]2([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(C[C@@H](O)CC5)=CC4)C)CC3)CC2)C)C1CO
InChIKey: FMOHTQBFGJULLE-HNFJNZPISA-N
Synonyms: SCHEMBL1495782, FMOHTQBFGJULLE-HNFJNZPISA-N, 3beta,21-dihydroxy-17alpha,20-epoxy-5-pregnene
Theoretical properties:
molecular_formula: C21H32O3
molecular_weight: 332.5 g/mol
exact_mass: 332.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 53 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Cetadiol
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@](C[C@@H](C4)O)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: CVCDJRPXEWJAAY-UVSUZTNJSA-N
Synonyms: Cetadiol, 3642-89-5, Androst-5-ene-3beta,16alpha-diol, ANDROST-5-ENE-3-beta,16-alpha-DIOL, 5XQV9LZ9J8, DTXSID40957766, NSC-49622, RefChem:1076981, DTXCID801767544, 5-Androstene-3beta,16alpha-diol, androst-5-en-3beta,16alpha-diol, Androst-5-ene-3,16-diol, (3beta,16alpha)-, 5-Androstene-3-beta,16-alpha-diol, NSC 49622, BRN 3208853, 3-beta,16-alpha-Dihydroxy-5-androstene, delta(sup 5)-Androstene-3-beta,16-alpha-diol, 4-06-00-06394 (Beilstein Handbook Reference), CHEBI:34452, LMST02020006, 3beta,16alpha-Dihydroxy-5-androstene, 5-androsten-3beta,16alpha-diol-17-one, (3S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol, (3beta,16alpha)-androst-5-ene-3,16-diol, Q27116078
Theoretical properties:
molecular_formula: C19H30O2
molecular_weight: 290.4 g/mol
exact_mass: 290.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-Androstene-3beta,16alpha-diol is a 3-hydroxy steroid. It has a role as an androgen.
wikipedia: Cetadiol, also known as androst-5-ene-3β,16α-diol, is a drug described as a "steroid tranquilizer" which was briefly investigated as a treatment for alcoholism in the 1950s. It is an androstane steroid and analogue of 5-androstenediol (androst-5-ene-3β,17β-diol) and 16α-hydroxy-DHEA (androst-5-ene-3β,16α-diol-17-one), but showed no androgenic or myotrophic activity in animal bioassays. The drug was reported in 1956 and studied until 1958.
Compound: DICIRENONE
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@]5(OC(=O)CC5)CC4)(C)CC3)[C@@H](C2)C(=O)OC(C)C)(C)CC1
InChIKey: WUVPAYPBMZMHJO-IMNLCBETSA-N
Synonyms: DICIRENONE, 41020-79-5, Dicirenona, Dicirenonum, Dicirenonum [Latin], Dicirenona [Spanish], Dicirenone [USAN:INN], UNII-M8K306YKSX, M8K306YKSX, Dicirenone (USAN), DICIRENONE [INN], DICIRENONE [USAN], Dicirenonum (Latin), 17-Hydroxy-3-oxo-17alpha-pregn-4-ene-7alpha,21-dicarboxylic acid, gamma-lactone, isopropyl ester, 3-(3-Oxo-7alpha-carboxyisopropyl-17beta-hydroxy-4-androstene-17alpha yl)propionic acid gamma lactone, PREGN-4-ENE-7,21-DICARBOXYLIC ACID, 17-HYDROXY-3-OXO-, .GAMMA.-LACTONE, 1-METHYLETHYL ESTER, (7.ALPHA.,17.ALPHA.)-, Pregn-4-ene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone, 1-methylethyl ester, (7alpha,17alpha)-, RefChem:133157, 17-HYDROXY-3-OXO-17.ALPHA.-PREGN-4-ENE-7.ALPHA.,21-DICARBOXYLIC ACID, .GAMMA.-LACTONE, ISOPROPYL ESTER, propan-2-yl (7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate, SC-26304, SC26304, SC 26304, SCHEMBL120656, orb1707834, CHEMBL2106258, CHEBI:177715, WUVPAYPBMZMHJO-IMNLCBETSA-N, DTXSID101023456, HY-U00200, AKOS040740907, CS-7305, DA-77732, D03792, Q27283637, (2'R,7R,8R,9S,10R,13S,14S)-isopropyl 10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-carboxylate
Theoretical properties:
molecular_formula: C26H36O5
molecular_weight: 428.6 g/mol
exact_mass: 428.25627424 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 31
topological_polar_surface_area: 69.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dicirenone is a steroid lactone.
chembl: DICIRENONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dicirenone (INN, USAN; developmental code name SC-26304; also known as 7α-carboxyisopropylspirolactone) is a synthetic, steroidal antimineralocorticoid of the spirolactone group which was developed as a diuretic and antihypertensive agent but was never marketed. It was synthesized and assayed in 1974. Similarly to other spirolactones like spironolactone, dicirenone also possesses antiandrogen activity, albeit with relatively reduced affinity.
Compound: Cyclopregnol
SMILES: O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@]5([C@H](C5)CC4)[C@@H](C3)O)C)CC2)CC1)C)C
InChIKey: UGIARLNNAPRCPF-HUPPADNKSA-N
Synonyms: Cyclopregnol, Cyclopregnol [INN], 465-53-2, Z06494074X, UNII-Z06494074X, 6beta-Hydroxy-3,5-cyclopregnan-20-one, DTXSID501017011, 6.BETA.-HYDROXY-3,5-CYCLOPREGNAN-20-ONE, 6beta-Hydroxy-3beta,5beta-3,5-cyclopregnan-20-one, 3beta,5-cyclo-5beta-pregnan-20-one, 6beta-hydroxy-, Q27294827, 3,5-Cyclopregnan-20-one, 6-hydroxy-, (3alpha,5beta,6beta)-, 3,5-Cyclopregnan-20-one, 6-hydroxy-, (3beta,5S,6beta)-, 3,5-CYCLOPREGNAN-20-ONE, 6-HYDROXY-, (3.BETA.,5S,6.BETA.)-, Cyclopenta(a)cyclopropa(2,3)cyclopenta(1,2-f)naphthalene, 3,5-cyclopregnan-20-one deriv.
Theoretical properties:
molecular_formula: C21H32O2
molecular_weight: 316.5 g/mol
exact_mass: 316.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclopregnol (INN), also known as neurosterone, as well as 6β-hydroxy-3:5-cyclopregnan-20-one, is a synthetic pregnane steroid which was developed in the 1950s as a "psychotropic agent" for the treatment of mental disorders but was never marketed. Although an initial small clinical study found effectiveness, a subsequent, larger and more rigorous study found that cyclopregnol was no more effective than placebo and was clearly inferior to chlorpromazine.