JAZL/ChemGist-CHON huggingface dataset:
Compound: Tricin
SMILES: O=c1c2c(oc(c1)-c3cc(OC)c(O)c(c3)OC)cc(O)cc2O
InChIKey: HRGUSFBJBOKSML-UHFFFAOYSA-N
Synonyms: Tricin, 520-32-1, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one, 5,7,4'-trihydroxy-3',5'-dimethoxyflavone, 3',5'-O-dimethyltricetin, D51JZL38TQ, DTXSID20199965, 5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one, NSC-294579, RefChem:52062, 5,7,4'-trihydroxy-3',5'-dimethoxy-flavone, DTXCID80122456, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one, 3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE, MFCD00210580, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one, CHEBI:59979, 3',5'-di-O-methyltricetin, Tricin?, HRGUSFBJBOKSML-UHFFFAOYSA-N, Tricin (Standard), UNII-D51JZL38TQ, SCHEMBL44475, CHEMBL454320, orb1297574, orb3140409, 3\',5\'-di-O-methyltricetin, SCHEMBL29712335, HY-N1127R, Tricetin 3',5'-di-methyl ether, EX-A6798, HY-N1127, BDBM50487758, LMPK12110873, NSC294579, STK694538, AKOS005606119, 5,7,4Trihydroxy-3,5-Dimethoxyflavone, EBC-462085, FD35318, NSC 294579, 3,5-Dimethoxy-4,5,7-trihydroxyflavone, AC-34503, AS-78676, DA-78609, SY232430, CS-0016415, NS00122041, 3'',5'-dimethoxy-4',5,7-trihydroxyflavone, Q3055452, 4',5,7-TRIHYDROXY-3',5'-DIMETHOXY-FLAVONE, F0001-1352, FLAVONE, 4',5,7-TRIHYDROXY-3',5'-DIMETHOXY-, 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethox yphenyl); 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one
Theoretical properties:
molecular_formula: C17H14O7
molecular_weight: 330.29 g/mol
exact_mass: 330.07395278 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3',5'-di-O-methyltricetin is the 3',5'-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth. It has a role as a metabolite and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a member of 3'-methoxyflavones, a dimethoxyflavone and a trihydroxyflavone. It is functionally related to a tricetin. It is a conjugate acid of a 3',5'-di-O-methyltricetin(1-).
chebi: The 3',5'-di-<em>O</em>-methyl ether of tricetin.  Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth.
wikipedia: Tricin is a chemical compound. It is an O-methylated flavone, a type of flavonoid. It can be found in rice bran and sugarcane.
Compound: Tricetin
SMILES: O=c1c2c(oc(c1)-c3cc(O)c(O)c(c3)O)cc(O)cc2O
InChIKey: ARSRJFRKVXALTF-UHFFFAOYSA-N
Synonyms: Tricetin, 520-31-0, 5,7,3',4',5'-Pentahydroxyflavone, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, 5627PY99ZO, 3',4',5,5',7-pentahydroxyflavone, CHEBI:507499, DTXSID60199964, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, RefChem:899181, DTXCID20122455, Hieracin, 5,7,3,4,5-pentahydroxyflavone, C10192, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, MYF, UNII-5627PY99ZO, Spectrum_001591, SpecPlus_000826, Spectrum2_000741, Spectrum3_001617, Spectrum4_001678, Spectrum5_000615, BSPBio_003253, KBioGR_002235, KBioSS_002071, DivK1c_006922, SCHEMBL158384, SPECTRUM1504115, SPBio_000722, CHEMBL247484, orb1681543, BDBM26656, KBio1_001866, KBio2_002071, KBio2_004639, KBio2_007207, KBio3_002473, 2o65, ARSRJFRKVXALTF-UHFFFAOYSA-N, GLXC-10938, CCG-40135, LMPK12110847, MFCD00210581, MSK158906, AKOS024287743, DB08230, EBC-383064, FT67044, SDCCGMLS-0066804.P001, NCGC00095682-01, NCGC00095682-02, NCGC00178184-01, BP-10199, MS-24353, DS-016931, HY-131592, CS-0137311, NS00015068, ST50309243, H40515, AR-683/41530196, SR-05000002560, SR-05000002560-1, BRD-K22585547-001-03-3, Q15303946, Z1980554244, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9CI, 2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE; PENTAHYDROXYFLAVONE, TricetinHieracin; 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one; 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Theoretical properties:
molecular_formula: C15H10O7
molecular_weight: 302.23 g/mol
exact_mass: 302.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 330 °C
Descriptions:
pubchem: Tricetin is flavone hydroxylated at positions 3', 4', 5, 5' and 7. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of a tricetin(1-).
chebi: Flavone hydroxylated at positions 3', 4', 5, 5' and 7.
wikipedia: Tricetin is a flavone, a type of flavonoid. It is a rare aglycone found in the pollen of members of the Myrtaceae, subfamily Leptospermoideae, such as Eucalyptus globulus. This compound shows anticancer effects on human breast adenocarcinoma MCF-7 cells. Moreover. a potent anti-inflammatory effect of tricetin has also been demonstrated in a model of acute pancreatitis. This observation was explained by the compound's radical scavenging effects, its inhibitory effect on the DNA damage sensor enzyme poly (ADP-ribose) polymerase-1 (PARP1) and PARP1-mediated cell death and suppression of inflammatory gene expression.
Compound: ALGESTONE
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@](O)(C(=O)C)[C@@H](C4)O)(C)CC3)CC2)(C)CC1
InChIKey: CXDWHYOBSJTRJU-SRWWVFQWSA-N
Synonyms: ALGESTONE, 595-77-7, Alphasone, 16alpha,17-Dihydroxypregn-4-ene-3,20-dione, Algestona, Algestonum, 3JEB53B3WT, CHEBI:763, DTXSID40208200, Pregn-4-ene-3,20-dione, 16,17-dihydroxy-, (16alpha)-, 16ALPHA,17-DIHYDROXYPROGESTERONE, RefChem:110683, (16alpha)-16,17-dihydroxypregn-4-ene-3,20-dione, DTXCID20130691, 16 alpha,17-Dihydroxypregn-4-ene-3,20-dione, 4-PREGNENE-16ALPHA,17ALPHA-DIOL-3,20-DIONE, 209-869-2, Dihydroxyprogesterone, Algestone [INN], CHEMBL2311120, (8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, Alfasone; Alphasone, Algestonum [INN-Latin], Algestona [INN-Spanish], EINECS 209-869-2, UNII-3JEB53B3WT, 16alpha,17-Dihydroxy-4-pregnen-3,20-dion, 16alpha,17alpha-dihydroxyprogesterone, ALGESTONE [MI], ALGESTONE [WHO-DD], SCHEMBL26178, 16a,17-Dihydroxyprogesterone, orb1705169, CXDWHYOBSJTRJU-SRWWVFQWSA-N, MSK10788, BDBM50474602, LMST02030171, AKOS025401436, AC-1645, FA17278, 4-Pregnen-16a,17a-diol-3,20-dione, 16.ALPHA.,17-DIHYDROXYPROGESTERONE, HY-105820, NS00010322, C06391, (16a)-16,17-Dihydroxy-pregn-4-ene-3,20-dione, Q4724191, 16.ALPHA.,17-DIHYDROXYPREGN-4-ENE-3,20-DIONE, 4-PREGNENE-16.ALPHA.,17.ALPHA.-DIOL-3,20-DIONE, (16.ALPHA.)-16,17-DIHYDROXYPREGN-4-ENE-3,20-DIONE
Theoretical properties:
molecular_formula: C21H30O4
molecular_weight: 346.5 g/mol
exact_mass: 346.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Algestone is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a tertiary alpha-hydroxy ketone, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid. It derives from a hydride of a pregnane.
chebi: A C<small><sub>21</sub></small>-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17.
wikipedia: Algestone (INNTooltip International Nonproprietary Name), also known as alphasone or alfasone, as well as dihydroxyprogesterone, is a progestin which was never marketed. Another progestin, algestone acetophenide, in contrast, has been marketed as a hormonal contraceptive.
Compound: MEDROGESTONE
SMILES: O=C1C=C2C(=C[C@H]3[C@H]4[C@]([C@](C(=O)C)(C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)C
InChIKey: HCFSGRMEEXUOSS-JXEXPEPMSA-N
Synonyms: MEDROGESTONE, Medrogesterone, Metrogestone, 977-79-7, Colprone, Etogyn, Colpro, Prothil, Medrogestona, 6,17-Dimethylpregna-4,6-diene-3,20-dione, Medrogestonum, AY-62022, NSC-123018, AY-13615S, Pregna-4,6-diene-3,20-dione, 6,17-dimethyl-, AY 62022, AY-13615, 077DN93G5B, DTXSID70878637, RefChem:389108, G03DB03, DTXCID301016679, (1S,2R,10R,11S,14S,15S)-14-acetyl-2,8,14,15-tetramethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-6,8-dien-5-one, 213-555-0, NSC123018, 6,17-Dimethyl-6-dehydroprogesterone, 6-Methyl-6-dehydro-17-methylprogesterone, (1S,3aS,3bR,9aR,9bS,11aS)-1-acetyl-1,5,9a,11a-tetramethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, AY 13615S, (8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13,17-tetramethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one, Medrogestonum [INN-Latin], Medrogestona [INN-Spanish], Medrogeston, UNII-077DN93G5B, Medrogestone [USAN:INN:BAN], EINECS 213-555-0, NSC 123018, BRN 2302887, MEDROGESTONE [MI], Medrogestone (USAN/INN), MEDROGESTONE [INN], MEDROGESTONE [USAN], R 13615, MEDROGESTONE [MART.], MEDROGESTONE [WHO-DD], SCHEMBL140614, orb1696168, CHEMBL2106825, Colprone; Etogyn; Medrogesterone; Metrogestone; NSC 123018; Prothil, CHEBI:135446, EBC-26661, AKOS030530829, DB09124, NS00010333, D04885, EN300-19751545, Q6807285, AY 13615S, NSC 123018, Colprone, Prothil, 6,17-Dimethylpregna-4,6-diene-3,20-dione, Metrogestone,6,17-Dimethylpregna-4,6-diene-3,20-dione, AY 62022, 6,17-Dimethyl-6-dehydroprogesterone, AY 13615, Medrogesterone, Colpro, Etogyn, Medrogestone
Theoretical properties:
molecular_formula: C23H32O2
molecular_weight: 340.5 g/mol
exact_mass: 340.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 467.17ºC at 760 mmHg
melting_point: 144-146ºC
Descriptions:
pubchem: Medrogestone is a corticosteroid hormone.
chembl: MEDROGESTONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Medrogestone, sold under the brand name Colprone among others, is a progestin medication which has been used in menopausal hormone therapy and in the treatment of gynecological disorders. It is available both alone and in combination with an estrogen. It is taken by mouth.
Medrogestone is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has weak antiandrogenic, glucocorticoid, and antimineralocorticoid activity and no other important hormonal activity. Due to its progestogenic activity, medrogestone has antigonadotropic effects.
Medrogestone was described as early as 1963 and was introduced for medical use by at least 1966. It has mostly been discontinued and remains available only in a few countries.
Compound: Azacosterol
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](N(CCCN(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: FMTFZYKYVZBISL-HUVRVWIJSA-N
Synonyms: Azacosterol, 313-05-3, Diazasterol, 20,25-Diazacholesterol, Azacosterolum, 20,25 Diazacholesterol, EPT876J73A, DTXSID1058509, IMD 760, Androst-5-en-3-ol, 17-((3-(dimethylamino)propyl)methylamino)-, (3beta,17beta)-, azacosterolo, Dihydrochloride, Diazacholesterol, RefChem:115911, DTXCID1032276, Azacosterol [INN], (3S,8R,9S,10R,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, Androst-5-en-3-ol, 17-[[3-(dimethylamino)propyl]methylamino]-,(3b,17b)-, (3| cent,17|A)-17-[[3-(dimethylamino)propyl]methylamino]-Androst-5-en-3-ol, Azacosterolum [INN-Latin], UNII-EPT876J73A, (3Beta,17beta)-17-[[3-(dimethylamino)propyl]methylamino]-Androst-5-en-3-ol, AZACOSTEROL [MI], SCHEMBL219117, orb1740013, CHEMBL1615357, CHEBI:231058, 17-beta-((3-(Dimethylamino)propyl)methylamino)androst-5-en-3-beta-ol, AKOS025401578, AC-22386, TS-09567, Q4832015, (3,17)-17-[[3-(dimethylamino)propyl]methylamino]-Androst-5-en-3-ol, 17beta-{[3-(Dimethylamino)propyl](methyl)amino}androst-5-en-3beta-ol, 17.BETA.-((3-(DIMETHYLAMINO)-PROPYL)METHYLAMINO)ANDROST-5-EN-3.BETA.-OL, ANDROST-5-EN-3-beta-OL, 17-beta-((3-(DIMETHYLAMINO)PROPYL)METHYLAMINO)-, Androst-5-en-3-ol, 17-((3-(dimethylamino)propyl)methylamino)-, (3-beta,17-beta)-, ANDROST-5-EN-3-OL, 17-((3-(DIMETHYLAMINO)PROPYL)METHYLAMINO)-, (3.BETA.,17.BETA.)-
Theoretical properties:
molecular_formula: C25H44N2O
molecular_weight: 388.6 g/mol
exact_mass: 388.345364031 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 28
topological_polar_surface_area: 26.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Azacosterol is an aza-steroid.
wikipedia: Azacosterol (INNTooltip International Nonproprietary Name), or azacosterol hydrochloride (USANTooltip United States Adopted Name) (brand name Ornitrol), also called 20,25-diazacholesterol, is a cholesterol-lowering drug (hypocholesteremic), which was marketed previously, but has since been discontinued. It is also an avian chemosterilant used to control  pest pigeon populations via inducing sterility. The drug is a sterol and derivative of cholesterol in which two carbon atoms have been replaced with nitrogen atoms.
Azacosterol acts as an inhibitor of 24-dehydrocholesterol reductase (24-DHCR), preventing the formation of cholesterol from desmosterol. Although it primarily acts to inhibit 24-DHCR, the drug also inhibits other steps in cholesterol biosynthesis. The antifertility effects of the drug in birds are mediated by inhibition of steroid hormone production, steroid hormones being synthesized from cholesterol. Due to prevention of the metabolism of desmosterol, the drug causes it to accumulate, in turn producing side effects such as hyperkeratosis, particularly of the palms and soles.
Compound: Cyanoketone
SMILES: O=C1C(C2=CC[C@H]3[C@H]4[C@]([C@](O)(C)CC4)(C)CC[C@@H]3[C@@]2(C)C[C@H]1C#N)(C)C
InChIKey: GTBRTGPZZALPNS-MXHVRSFHSA-N
Synonyms: Cyanoketone, Cyanotrimethylandrostenolone, 4248-66-2, EPG65S4XCZ, ANDROST-5-ENE-2-alpha-CARBONITRILE, 17-beta-HYDROXY-4,4,17-TRIMETHYL-3-OXO-, DTXSID50962528, Androst-5-ene-2-carbonitrile, 17-hydroxy-4,4,17-trimethyl-3-oxo-, (2alpha,17beta)-, RefChem:129061, DTXCID701390330, BRN 5763422, UNII-EPG65S4XCZ, (2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,4,10,13,17-pentamethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile, 2alpha-Cyano-4,4,17alpha-trimethylandrost-5-en-17beta-ol-3-one, 2-alpha-Cyano-4,4,17-alpha-trimethylandrost-5-en-17-beta-ol-3-one, 2alpha-Cyano-4,4,17alpha-trimethyl-3-oxo-5-androstene-17beta-ol, 2alpha-Cyano-4,4,17alpha-trimethyl-17beta-hydroxy androst-5-ene-3-one, SCHEMBL18925, 17beta-Hydroxy-4,4,17alpha-trimethyl-3-oxoandrost-5-ene-2alpha-carbonitrile, Androst-5-ene-2-carbonitrile, 17-hydroxy-4,4,17-trimethyl-3-oxo-, (2.alpha.,17.beta.)-, Q5197469, 2alpha-Cyano-4,4,17-trimethyl-17beta-hydroxy-5-androsten-3-one, 17beta-Hydroxy-4,4,17-trimethyl-3-oxoandrost-5-ene-2alpha-carbonitrile, Androst-5-ene-2alpha-carbonitrile, 17beta-hydroxy-4,4,17-trimethyl-3-oxo-, (2alpha,17beta)-17-Hydroxy-4,4,17-trimethyl-3-oxoandrost-5-ene-2-carbonitrile
Theoretical properties:
molecular_formula: C23H33NO2
molecular_weight: 355.5 g/mol
exact_mass: 355.251129295 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 26
topological_polar_surface_area: 61.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyanoketone, also known as 2α-cyano-4,4',17α-trimethylandrost-5-en-17β-ol-3-one (CTM), is a synthetic androstane steroid and a steroidogenesis inhibitor which is used in scientific research. On account of its structural similarity to pregnenolone, cyanoketone binds to and acts as a potent, selective, and irreversible inhibitor of 3β-hydroxysteroid dehydrogenase (3β-HSD), an enzyme that is responsible for the conversion of pregnenolone into progesterone, 17α-hydroxypregnenolone into 17α-hydroxyprogesterone, DHEATooltip dehydroepiandrosterone into androstenedione, and androstenediol into testosterone. As such, cyanoketone inhibits the production of both gonadal and adrenal steroids, including progesterone, androgens, estrogens, and corticosteroids. The drug is too toxic for therapeutic use in humans, and so has been used instead exclusively as a research tool.
Compound: Fluorescamine
SMILES: O=C1OC2(OC=C(C2=O)c3ccccc3)c4c1cccc4
InChIKey: ZFKJVJIDPQDDFY-UHFFFAOYSA-N
Synonyms: Fluorescamine, 38183-12-9, Fluram, Spiro[furan-2(3H),1'(3'H)-isobenzofuran]-3,3'-dione, 4-phenyl-, Y6859V58YW, DTXSID50872017, Spiro(furan-2(3H),1'(3'H)-isobenzofuran)-3,3'-dione, 4-phenyl-, RO-20-7234, RefChem:388984, DTXCID30819622, 253-814-5, 4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dione, 4-Phenylspiro[furan-2(3H),1-phthalan]-3,3'-dione, MFCD00005928, 4-phenyl-3H,3'H-spiro[furan-2,1'-isobenzofuran]-3,3'-dione, Ro 20-7234, 4'-phenyl-3H,3'H-spiro[2-benzofuran-1,2'-furan]-3,3'-dione, 4-Phenylspiro[furan-2(3H),1'-phthalan]-3,3'-dione, 4-PHENYLSPIRO(FURAN-2(3H),1'-PHTHALAN)-3,3'-DIONE, UNII-Y6859V58YW, EINECS 253-814-5, FLUORESCAMINE [MI], Fluorescamine, >=98.0%, SCHEMBL37303, orb1307189, SCHEMBL29390919, ZFKJVJIDPQDDFY-UHFFFAOYSA-, HY-D0715, AKOS000813784, CS-3522, FF11954, AS-14756, BP-13091, DA-53247, ST081335, F0192, NS00057354, EN300-302799, F462724, Q238913, 4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dion, 4-Phenylspiro-[furan-2(3H),1-phthalan]-3,3'-dione, 4-Phenylspiro-[furan-2(3H),1-phthalan]-3,3?-dione, 4-Phenylspiro-[furan-2(3H);1-phthalan]-3,3'-dione, 4-phenylspiro[furan-2,3'-isobenzofuran]-1',3-dione, 4\'-phenylspiro[2-benzofuran-3,2\'-furan]-1,3\'-dione, Fluram, BioReagent, suitable for fluorescence, >=99.0% (UV), 4'-Phenyl-3H,3'H-spiro[[2]benzofuran-1,2'-furan]-3,3'-dione, 4-Phenylspiro(furan-2(3H),1'(3'H)-isobenzofuran)-3,3'-dione, 4-phenylspiro[2-hydrofuran-2,3'-3-hydroisobenzofuran]-3,6-dione, InChI=1/C17H10O4/c18-15-13(11-6-2-1-3-7-11)10-20-17(15)14-9-5-4-8-12(14)16(19)21-17/h1-10H
Theoretical properties:
molecular_formula: C17H10O4
molecular_weight: 278.26 g/mol
exact_mass: 278.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Fluorescamine is a spiro compound that is not fluorescent itself,  but reacts with primary amines to form highly fluorescent products, i.e. it is fluorogenic. It hence has been used as a reagent for the detection of amines and peptides. 1-100 μg of protein and down to 10 pg of protein can be detected. Once bound to protein the excitation wavelength is 381 nm (near ultraviolet) and the emission wavelength is 470 nm (blue). This method is found to suffer from high blanks resulting from a high rate of hydrolysis due to requiring a large excess concentration. Alternative methods are based on ortho-phthalaldehyde (OPA), Ellman's reagent (DTNB), or epicocconone.
Compound: MENOGARIL
SMILES: O=C1c2c(C(=O)c3c1c(O)c4c(C[C@](O)(C)C[C@H]4OC)c3)c5O[C@@H]6O[C@](c5cc2O)([C@H](O)[C@H]([C@@H]6O)N(C)C)C
InChIKey: LWYJUZBXGAFFLP-OCNCTQISSA-N
Synonyms: MENOGARIL, Menogarol, 7-Con-O-methylnogarol, 7-OMEN, TUT-7, 71628-96-1, Menogarilo, Menogarilum, 7(R)-O-Methylnogarol, NSC-269148, NSC-269,148, U-52047, 8JSV4O30HQ, NSC 269148, DTXSID601024504, 7-O-METHYLNOGAROL, U-52,047, 2,6-Epoxy-2H-naphthaceno(1,2-b)oxocin-9,16-dione, 4-(dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-, (2R-(2alpha,3beta,4alpha,5beta,6alpha,11alpha,13alpha))-, NSC269148, OMEN,7-, TUT7, TUT 7, 7-con-O-methylnorgarol, 7-(R)-O-methylnogarol, RefChem:389111, DTXCID101508723, (2R-(2alpha,3beta,4alpha,5beta,6alpha,11alpha,13alpha))-4-(dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-2,6-epoxy-2H-naphthaceno(1,2-b)oxocin-9,16-dione, Tomosar, (1R,10R,12R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione, 7(R)-O-Methylnorgarol, Menogarilum [Latin], Menogarilo [Spanish], 7-Con-O-methylnogaril, Menogaril [USAN:INN], UNII-8JSV4O30HQ, CCRIS 8607, Menogaril [WHO-DD], MENOGARIL [INN], MENOGARIL [JAN], MENOGARIL [MI], Menogaril (USAN/INN), MENOGARIL [USAN], MENOGARIL [MART.], SCHEMBL4451, CHEMBL1234391, SCHEMBL29358155, 2,6-EPOXY-2H-NAPHTHACENO(1,2-B)OXOCIN-9,16-DIONE, 4-(DIMETHYLAMINO)-3,4,5,6,11,12,13,14-OCTAHYDRO-3,5,8,10,13-PENTAHYDROXY-11-METHOXY-6,13-DIMETHYL-, (2R,3S,4R,5R,6R,11R,13R)-, (2R,3S,4R,5R,6R,11R,13R)-4-(Dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-2,6-epoxy-2H-naphthaceno(1,2-b)oxocin-9,16-dione, NS00011904, D04914, Q6817231, (2R,3S,4R,5R,6R,11R,13R)-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-3,4,5,6,11,12,13,14-octahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-9,16-dione, 2,6-EPOXY-2H-NAPHTHACENO(1,2-B)OXOCIN-9,16-DIONE, 4-(DIMETHYLAMINO)-3,4,5,6,11,12,13,14-OCTAHYDRO-3,5,8,10,13-PENTAHYDROXY-11-METHOXY-6,13-DIMETHYL-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.,5.BETA.,6.ALPHA.,11.ALPHA.,13.ALPHA.))-
Theoretical properties:
molecular_formula: C28H31NO10
molecular_weight: 541.5 g/mol
exact_mass: 541.19479619 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 2
heavy_atom_count: 39
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: H2O insoluble (<0.01) (mg/mL)
Descriptions:
chembl: MENOGARIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Menogaril is an anthracycline analog of nogalamycin which was developed in late 1970s. It has even stronger anticancer activity, and less toxicity, than nogalamycin. However, its development for clinical use was cancelled due to only moderate success with relatively high incidence of serious toxicity (43-44% in non-Hodgkin's lymphoma patients).
Compound: Trichoderonin
SMILES: O=C(O[C@H]1[C@@]2([C@@]3([C@@H](C=C(C)CC3)O[C@H](C1)[C@]24OC4)C)C)C
InChIKey: HNEGCRMUYSKRRR-IKIFYQGPSA-N
Synonyms: Trichoderonin, WG 696, Trichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4.beta.)-, ND 8, NSC 73846, NSC 267033, NSC73846, NSC267033, UNII-WF22557W91, TRICHODERMIN [MI], orb3023972, CHEMBL4463552, NSC790706, NSC-790706, 4beta-aceoxy-12,13-epoxytrichothec-9-ene, 12,13-Epoxytrichothec-9-en-4beta-yl acetate, Q256431, Trichothec-9-en-4beta-ol, 12,13-epoxy-, acetate, [(2S)-trimethylspiro[[?]-2,2'-oxirane]yl] acetate
Theoretical properties:
molecular_formula: C17H24O4
molecular_weight: 292.4 g/mol
exact_mass: 292.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 48.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.