JAZL/ChemGist-CHON huggingface dataset:
Compound: Gyki-52466
SMILES: O1c2c(cc3CC(C)=NN=C(c3c2)c4ccc(N)cc4)OC1
InChIKey: LFBZZHVSGAHQPP-UHFFFAOYSA-N
Synonyms: Gyki-52466, 102771-26-6, GYKI 52466, 4-(8-Methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)benzenamine, DTXSID40145500, 471V8NZ5X3, Benzenamine, 4-(8-methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)-, 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine, Benzenamine, 4-(8-methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-, RefChem:783294, DTXCID8067991, 634-394-6, 4-(8-methyl-9h-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline, 4-(8-methyl-9H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d][1,2]diazepin-5-yl)aniline, CHEMBL275006, GYKI-2466, GYKI52466, A1AB5, LFBZZHVSGAHQPP-UHFFFAOYSA-N, UNII-471V8NZ5X3, 1-(p-Aminophenyl)-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine hydrochloride, Tocris-1454, Lopac-G-119, Lopac0_000631, SCHEMBL194854, GTPL4210, orb1705052, SCHEMBL29357520, CHEBI:79560, GYKI53784, GLXC-05139, BDBM50048389, HB0311, PDSP1_001843, PDSP2_001826, AKOS030582785, CCG-204719, SDCCGSBI-0050612.P002, NCGC00015463-01, NCGC00015463-02, NCGC00015463-03, NCGC00015463-04, NCGC00015463-08, NCGC00025169-01, NCGC00025169-02, DB-058860, HY-103234, CS-0025672, Q5515088, BRD-K24240364-003-02-1, BRD-K24240364-003-08-8, 1-(4-aminophenyl)-4-methyl-7,8 -methylenedioxy-5H-2,3-benzodiazepine, 4-(8-Methyl-2H,9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline, 4-(8-Methyl-9H-1,3-dioxa-6,7-diaza-cyclohepta[f]inden-5-yl)-phenylamine, 4-(8-Methyl-9H-1,3-dioxa-6,7-diaza-cyclohepta[f]inden-5-yl)-phenylamine (GYKI 52466), 4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,7,10,12-pentaen-10-yl}aniline
Theoretical properties:
molecular_formula: C17H15N3O2
molecular_weight: 293.32 g/mol
exact_mass: 293.116426730 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 69.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: GYKI 52466 is a benzodiazepine.
chembl: GYKI-52466 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: GYKI 52466 is a 2,3-benzodiazepine that acts as an ionotropic glutamate receptor antagonist, which is a non-competitive AMPA receptor antagonist (IC50 values are 10-20, ~ 450 and >> 50 μM for AMPA-, kainate- and NMDA-induced responses respectively), orally-active anticonvulsant, and skeletal muscle relaxant. Unlike conventional 1,4-benzodiazepines, GYKI 52466 and related 2,3-benzodiazepines do not act on GABAA receptors. Like other AMPA receptor antagonists, GYKI 52466 has anticonvulsant and neuroprotective properties.
CNS review:
Compound: 581-28-2
SMILES: n1c2c(cc(N)cc2)cc3c1cccc3
InChIKey: UTXPWBKKZFLMPZ-UHFFFAOYSA-N
Synonyms: 581-28-2, 2-Acridinamine, ACRIDINE, 2-AMINO-, 2-Aminoakridin, 2-Aminoakridin [Czech], 3-Aminoacridine (European), CCRIS 2106, 2-Acridinamine (9CI), BRN 0142309, DTXSID50206818, 5-22-11-00005 (Beilstein Handbook Reference), RefChem:85016, DTXCID80129309, Acridin-2-amine, 2-Aminoacridine, MFCD00458208, FZ24NE6LYA, 2-Amino-acridin, UNII-FZ24NE6LYA, CHEMBL146566, SCHEMBL1230201, SCHEMBL30076611, AKOS006275533, DS-4118, DB-008159, CS-0155659, C75723, Q4596858
Theoretical properties:
molecular_formula: C13H10N2
molecular_weight: 194.23 g/mol
exact_mass: 194.084398327 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 38.9 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: Gliese 581c  (Gl 581c or GJ 581c) is an exoplanet orbiting within the Gliese 581 system. It is the second planet discovered in the system and the third in order from the star. With a mass about 6.8 times that of the Earth, it is classified as a super-Earth (a category of planets with masses greater than Earth's up to ten Earth masses).
At the time of its discovery in 2007, Gliese 581c gained interest from astronomers because it was reported to be the first potentially Earth-like planet in the habitable zone of its star, with a temperature right for liquid water on its surface, and, by extension, potentially capable of supporting extremophile forms of Earth-like life. However, further research cast doubt upon the planet's habitability. Based on newer models of the habitable zone, the planet is likely too hot to be potentially habitable.
In astronomical terms, the Gliese 581 system is relatively close to Earth, at 20.55 light-years (194 trillion kilometres; 121 trillion miles) in the direction of the constellation of Libra. This distance, along with the declination and right ascension coordinates, give its exact location in the Milky Way.
Compound: 3-Aminoacridine
SMILES: n1c2c(cc3c1cccc3)ccc(c2)N
InChIKey: GHCKERHPOQWERJ-UHFFFAOYSA-N
Synonyms: 3-Aminoacridine, 3-Acridinamine, 581-29-3, ACRIDINE, 3-AMINO-, 5T83GY5877, DTXSID10206819, RefChem:1067269, DTXCID90129310, 209-461-4, acridin-3-amine, Acridin-3-ylamine, CHEMBL148204, CCRIS 2107, 3-Aminoakridin [Czech], 3-Aminoakridin, 2-Aminoacridine (European), EINECS 209-461-4, BRN 0143200, UNII-5T83GY5877, 3-Amino-acridin, AMINOACRIDINE, 3-, SCHEMBL1229699, ZCA28442, BDBM50419044, NS00033870, Q4634114
Theoretical properties:
molecular_formula: C13H10N2
molecular_weight: 194.23 g/mol
exact_mass: 194.084398327 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 38.9 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: 3-Aminoacridine is an aminoacridine.
Compound: 4-Aminoacridine
SMILES: n1c2c(N)cccc2cc3c1cccc3
InChIKey: QWAGALBSTFENEE-UHFFFAOYSA-N
Synonyms: 4-Aminoacridine, 578-07-4, 4-Acridinamine, ACRIDINE, 4-AMINO-, 16S346L1OM, DTXSID80206487, RefChem:97828, DTXCID80128978, acridin-4-amine, acridine-4-ylamine, 4-Aminoakridin [Czech], 4-Aminoakridin, 1-Aminoacridine (European), MFCD01960886, BRN 0142257, UNII-16S346L1OM, 4-acridinylamine, 4-Amino-acridin, BAS 02589668, AMINOACRIDINE, 4-, CHEMBL147934, orb1698851, SCHEMBL1228778, SCHEMBL9559949, QWAGALBSTFENEE-UHFFFAOYSA-N, BBL003320, SBB072513, STK803127, AKOS000716711, CCG-356456, LS-14181, ST087055, CS-0155662, D81559, AG-690/40721487, Q4637097
Theoretical properties:
molecular_formula: C13H10N2
molecular_weight: 194.23 g/mol
exact_mass: 194.084398327 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 38.9 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: 4-Aminoacridine is an aminoacridine.
Compound: Methasterone
SMILES: O=C1[C@@H](C[C@@]2([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C)CC4)(C)CC3)CC[C@H]2C1)C)C
InChIKey: QCWCXSMWLJFBNM-FOVYBZIDSA-N
Synonyms: Methasterone, Superdrol, 3381-88-2, Methasteron, Methyldrostanolone, 17-Methyldrostanolone, GH88DY98MR, NSC 40490, NSC-40490, (2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one, METHASTERONE [WHO-DD], DTXSID10187472, 2.ALPHA.17.ALPHA.-DIMETHYLETIOCHOLAN-3-ON-17.BETA.-OL, 17.BETA.-HYDROXY-2.ALPHA.,17.ALPHA.-DIMETHYL-5.ALPHA.-ANDROSTANE-3-ONE, 2.ALPHA.,17.ALPHA.-DIMETHYL-17.BETA.-HYDROXY-5.ALPHA.-ANDROSTANE-3-ONE, ANDROSTAN-3-ONE, 17-HYDROXY-2,17-DIMETHYL-, (2.ALPHA.,5.ALPHA.,17.BETA.)-, (2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta(a)phenanthren-3-one, RefChem:811714, DTXCID20109963, 2ALPHA17ALPHA-DIMETHYLETIOCHOLAN-3-ON-17BETA-OL, 17BETA-HYDROXY-2ALPHA,17ALPHA-DIMETHYL-5ALPHA-ANDROSTANE-3-ONE, 2ALPHA,17ALPHA-DIMETHYL-17BETA-HYDROXY-5ALPHA-ANDROSTANE-3-ONE, ANDROSTAN-3-ONE, 17-HYDROXY-2,17-DIMETHYL-, (2ALPHA,5ALPHA,17BETA)-, 17A-METHYL-DROSTANOLONE, 2alpha,17alpha-Dimethyldihydrotestosterone, 17beta-Hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one, Methasterone (1.0mg/ml in Acetonitrile), 2,17-Dimethyldihydrotestosterone, UNII-GH88DY98MR, SCHEMBL4115285, NIOSH/BV8047800, CHEBI:79618, MSK8046, NSC40490, MSK8046-100A, AKOS015902002, BV80478000, NS00018389, Methasterone Solution in Acetonitrile, 100ug/mL, Q15409388, 17beta-Hydroxy-2alpha,17alpha-dimethyl-5alpha-androstan-3-one, 2 ALPHA, 17 ALPHA, DIMETHYL ETIOCHOLAN-3-ONE 17 BETA-OL, 2-alpha,17-alpha-Dimethyl-17-beta-hydroxy-5-alpha-androstan-3-one, 5-alpha-Androstan-3-one, 2-alpha,17-alpha-dimethyl-17-beta-hydroxy-
Theoretical properties:
molecular_formula: C21H34O2
molecular_weight: 318.5 g/mol
exact_mass: 318.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 17beta-Hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one is a 3-oxo-5alpha-steroid.
wikipedia: Methasterone, also known as methyldrostanolone and known by the nickname Superdrol, is a synthetic and orally active anabolic–androgenic steroid (AAS) which was never marketed for medical use. It was sold legally for 9 years as a body building supplement. Because of this lengthy time being legal it has more studies and references than most other designer steroids.
Compound: Emivirine
SMILES: O=c1n(c(c(C(C)C)c([nH]1)=O)Cc2ccccc2)COCC
InChIKey: MLILORUFDVLTSP-UHFFFAOYSA-N
Synonyms: Emivirine, 149950-60-7, Coactinon, MKC-442, 6-Benzyl-1-(ethoxymethyl)-5-isopropyluracil, Emivirina, 2,4(1H,3H)-Pyrimidinedione, 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)-, X87G8IX72O, 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil, 1-(Ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione, CHEBI:44143, DTXSID80164437, 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione, 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione, 6-benzyl-1-ethoxymethyl-5-isopropyluracil, emivirinum, RefChem:590754, DTXCID5086928, 6-benzyl-1-(ethoxymethyl)-5-isopropyl-uracil, I-EBU, 6-benzyl-1-(ethoxymethyl)-5-isopropylpyrimidine-2,4(1H,3H)-dione, MKC442, 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL, CHEMBL35033, HEPT deriv., 1EtOMe6Bz5i-Pr-U, Emivirine [USAN:INN], 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione, DRG-0302, UNII-X87G8IX72O, Emivirine?, 6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione, Coactinon (TM), Coactinon (TN), 1rt1, EMIVIRINE [INN], Emivirine (USAN/INN), EMIVIRINE [USAN], EMIVIRINE [MART.], EMIVIRINE [WHO-DD], SCHEMBL140546, BDBM2337, orb1700653, MLILORUFDVLTSP-UHFFFAOYSA-N, GLXC-04845, EX-A9318, AKOS015913753, DB08188, SB58684, 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione, DA-63175, HY-15353, TS-08512, CS-0005980, NS00068595, D01055, Q906062, 6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione
Theoretical properties:
molecular_formula: C17H22N2O3
molecular_weight: 302.37 g/mol
exact_mass: 302.16304257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Emivirine is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is functionally related to a uracil.
chebi: A pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV.
chembl: EMIVIRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Emivirine (MKC-442) is a failed experimental agent for the treatment of HIV.  It is a non-nucleoside reverse transcriptase inhibitor. While emivirine showed promising antiviral activity in vitro, it failed to show sufficient efficacy in human trials. However it is still notable as an early proof of concept, which led to the discovery of a number of related antiviral drugs.
SMILES: O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(N[C@H](C(N[C@@H](C(N([C@H](C(N([C@H](C(N([C@H]1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)C(C)C)CC)C)C)CC)[C@H](O)[C@@H](C/C=C/C)C)C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ALISPORIVIR is a protein listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=C/1N2[C@@H]3Nc4ccccc4[C@]3(C(C=C)(C)C)C[C@H]2C(=O)N\C1=C\c5[nH]cnc5
InChIKey: SPWSUFUPTSJWNG-JJUKSXGLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ROQUEFORTINE C is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Lathosterol
SMILES: O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC3)=CC2)(C)CC1
InChIKey: IZVFFXVYBHFIHY-SKCNUYALSA-N
Synonyms: Lathosterol, 80-99-9, 5alpha-Cholest-7-en-3beta-ol, gamma-Cholesterol, CHEBI:17168, DTXSID501015889, (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:152431, 5 alpha-cholest-7-en-3 beta-ol, DTXCID901474047, Cholest-7-en-3-ol, (3b,5a)-, Cholest-7-en-3beta-ol, 7-Cholesten-3-beta-ol, Cholesterol EP Impurity A, 5-alpha-Cholest-7-en-3-beta-ol, (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 7-Cholesterol, Cholesterin [German], delta(sup 7)-Cholestenol, Delta7-Cholestenol, .DELTA.7-Cholestenol, 5|A-Cholest-7-en-3|A-ol, Cholest-7-en-3-ol, (3.beta.,5.alpha.)-, 7-Cholesten-3-.beta.-ol, delta7-Cholesten-3beta-ol, (3-beta,5-alpha)-Cholest-7-en-3-ol, cholesterol gr, gamma-Cholestenol, cholesta-7-enol, cholest-7-en-ol, Cholesterol Pharma, (7)-Cholestenol, 3.beta.-Hydroxy-5.alpha.-cholest-7-ene, MFCD00056176, Cholesterol,NF Grade, cholesterol extra pure, delta(7)-Cholestenol, Cholesterol - synthetic, Cholest-7-en-3-ol, (3-beta,5-alpha)-, cholesta-7-en-3beta-ol, 3b-Hydroxy-5-cholestene, 5a-Cholest-7-en-3b-ol, Delta7-cholesten-3-beta-ol, alpha-cholest-7-en-3beta-ol, SCHEMBL187737, 3b-Hydroxy-5a-cholest-7-ene, (3beta)-Cholest-7-en-3-ol, 5-a-cholest-7-en-3-beta-ol, CHEMBL3138639, (3b,5a)-Cholest-7-en-3-ol, IZVFFXVYBHFIHY-SKCNUYALSA-N, (3beta,alpha)-Cholest-7-en-3-ol, 3beta-Hydroxy-5alpha-cholest-7-ene, (3beta,5alpha)-cholest-7-en-3-ol, LMST01010089, MSK169686, AKOS024307570, FL24856, NS00076595, C01189, Q3218465, (3S,5S,9R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Theoretical properties:
molecular_formula: C27H46O
molecular_weight: 386.7 g/mol
exact_mass: 386.354866087 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 28
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 122.0 °C
Descriptions:
pubchem: 5alpha-cholest-7-en-3beta-ol is a cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3. It has a role as a mouse metabolite and a human metabolite. It is a C27-steroid, a Delta(7)-sterol, a 3beta-sterol and a cholestanoid.
chebi: A cholestanoid that is (5α)-cholest-7-ene substituted by a β-hydroxy group at position 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lathosterol is a cholesterol-like molecule found small amounts in humans.  The enzyme Δ7-sterol 5(6)-desaturase converts it to 7-dehydrocholesterol.  It is accumulated in lathosterolosis.
Compound: Zymosterol
SMILES: O[C@@H]1C[C@H]2[C@](C3=C([C@H]4[C@]([C@@H]([C@@H](CCC=C(C)C)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: CGSJXLIKVBJVRY-XTGBIJOFSA-N
Synonyms: Zymosterol, 128-33-6, 5alpha-Cholesta-8,24-dien-3beta-ol, 5-alpha-Cholesta-8,24-dien-3-beta-ol, PU2755PT4O, delta8,24-Cholestadien-3beta-ol, DTXSID201028211, (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEBI:18252, (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, 5 alpha-cholesta-8,24-dien-3 beta-ol, RefChem:196296, DTXCID901513792, 204-880-9, CHEMBL4171014, (3BETA,5ALPHA)-CHOLESTA-8,24-DIEN-3-OL, zymostrol, 5.alpha.-Cholesta-8,24-dien-3.beta.-ol, Cholesta-8,24-dien-3-ol, Cholesta-8,24-dien-3-ol #, UNII-PU2755PT4O, Cholest-8,24-dien-3.beta.-ol, EINECS 204-880-9, SCHEMBL95293, Cholest-8,24-dien-3b-ol, orb1983443, delta8, 24-cholestadien-3beta-ol, BDBM50280400, LMST01010066, (3b,5a)- Cholesta-8,24-dien-3-ol, HY-114297, (3|_,5|_)-Cholesta-8,24-dien-3-ol, C05437, Q3576424, (3.BETA.,5.ALPHA.)-CHOLESTA-8,24-DIEN-3-OL, (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-((R)-6-methylhept-5-en-2-yl)-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, Zymosterol; Cholesta-8,24-dien-3-ol, (3ss,5a)-; 5a-Cholesta-8,24-dien-3ss-ol (8CI); (3ss,5a)-Cholesta-8,24-dien-3-ol; Cholest-8,24-dien-3ss-ol; Zymosterol
Theoretical properties:
molecular_formula: C27H44O
molecular_weight: 384.6 g/mol
exact_mass: 384.339216023 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 110 °C
Descriptions:
pubchem: Zymosterol is a 3beta-sterol and a cholestanoid. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Zymosterol is an intermediate in cholesterol biosynthesis. Disregarding some intermediate compounds (e.g. 4-4-dimethylzymosterol), lanosterol can be considered a precursor of zymosterol in the cholesterol synthesis pathway. The conversion of zymosterol into cholesterol happens in the endoplasmic reticulum. Zymosterol accumulates quickly in the plasma membrane coming from the cytosol. The movement of zymosterol across the cytosol is more than twice as fast as the movement of cholesterol itself.
Compound: 7-Dehydrodesmosterol
SMILES: O[C@@H]1CC2=CC=C3[C@H]4[C@]([C@@H]([C@@H](CCC=C(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: RUSSPKPUXDSHNC-DDPQNLDTSA-N
Synonyms: 7-Dehydrodesmosterol, 1715-86-2, Cholesta-5,7,24-trien-3beta-ol, Cholesta-5,7,24-triene-3beta-ol, CHEBI:27910, DTXSID801028219, (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:914288, DTXCID601513800, 7-Dehydro Desmosterol, 24-Dehydroprovitamin D3, 7-Dehydro-desmosterol, 7,8-Didehydrodesmosterol, cholest-5,7,24-trien-3beta-ol, Cholesta-5,7,24-trien-3-ol, (3beta)-, (3beta)-cholesta-5,7,24-trien-3-ol, Paricalcitol Impurity 34, SCHEMBL188300, orb3141994, Cholesta-5,7,24-trien-3b-ol, RUSSPKPUXDSHNC-DDPQNLDTSA-N, LMST01010121, FD20903, 5alpha-cholesta-5,7,24-trien-3beta-ol, NS00125149, C05107, Cholesterol Impurity 44 (7-Dehydrodesmosterol), Q2818195, Cholesta-5,7,24-trien-3-ol, (3|A)-; (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-((R)-6-methylhept-5-en-2-yl)-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Theoretical properties:
molecular_formula: C27H42O
molecular_weight: 382.6 g/mol
exact_mass: 382.323565959 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-dehydrodesmosterol is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7C-8. It has a role as a mouse metabolite and a human metabolite. It is functionally related to a desmosterol.
chebi: A 3β-sterol having the structure of desmosterol with an extra double bond at C-7—C-8.
wikipedia: 7-Dehydrodesmosterol (or cholesta-5,7,24-trien-3-beta-ol) is a cholesterol intermediate.
SMILES: C(=C\C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C
InChIKey: YVLPJIGOMTXXLP-QFARNIBESA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Anthanthrene
SMILES: c12c3c4c5cccc4ccc3cc6c1c(ccc2c5)ccc6
InChIKey: YFIJJNAKSZUOLT-UHFFFAOYSA-N
Synonyms: Anthanthrene, 191-26-4, Dibenzo[def,mno]chrysene, Anthanthren, Anthranthrene, Dibenzo(cd,jk)pyrene, DIBENZO(DEF,MNO)CHRYSENE, Dibenzo[cd,jk]pyrene, L65OZG189H, DTXSID9075452, RefChem:112988, DTXCID9036010, 205-884-3, hexacyclo(11.7.1.14,20.02,11.03,8.017,21)docosa-1(20),2,4(22),5,7,9,11,13,15,17(21),18-undecaene, Naphtho[7,8,1,2,3-nopqr]tetraphene, hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene, Anthanthren [German], CCRIS 48, EINECS 205-884-3, ANTHANTHRENE (purity), BRN 2052392, UNII-L65OZG189H, Anthanthrene 10 microg/mL in Cyclohexane, Dibenz[def,mno]chrysene, Anthanthrene 10 microg/mL in Acetonitrile, Anthanthrene 100 microg/mL in Acetonitrile, ANTHANTHRENE [IARC], SCHEMBL40362, SCHEMBL29524698, SCHEMBL29555052, CHEBI:82389, MSK4355, FA146777, NS00008701, C19327, Anthanthrene, BCR(R) certified Reference Material, Q2852723, Dibenzo[def,mno]chrysene; Anthanthren; Anthanthrene; Dibenzo[cd,jk]pyrene
Theoretical properties:
molecular_formula: C22H12
molecular_weight: 276.3 g/mol
exact_mass: 276.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 22
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Anthanthrene is an ortho- and peri-fused polycyclic arene.
wikipedia: Anthanthrene (dibenzo[def,mno]chrysene) is a polycyclic aromatic hydrocarbon (PAH) primarily formed during the incomplete combustion of organic materials such as fossil fuels, wood, and tobacco. It is a golden-yellow, odorless solid, and is often released as solid particulate matter attached to soot or aerosols. Unlike other PAH molecules, it lacks a "bay region", a structural pocket that increases reactivity of the molecule. Due to its high lipophilicity, anthanthrene has low water-solubility, and tends to accumulate in lipid-rich environments.
Anthanthrene is mainly used as a research chemical, and is a promising candidate for organic light emitting diodes (OLEDs). However, it has been shown to contribute to free radical formation and induction of DNA strand breaks, even before external metabolic activation, suggesting carcinogenic and mutagenic risks.