JAZL/ChemGist-CHON huggingface dataset:
Compound: Verruculogen TR 1
SMILES: O=C1N2C(C(=O)N3C1(O)C(O)c4c5c(cc(OC)cc5)n6c4C3CC(OOC6C=C(C)C)(C)C)CCC2
InChIKey: LRXYHMMJJCTUMY-UHFFFAOYSA-N
Synonyms: Verruculogen TR 1, 23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione, 23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo(12.10.1.02,7.08,25.015,23.017,21)pentacosa-1(25),2(7),3,5-tetraene-16,22-dione, RefChem:1100967, TR1, LRXYHMMJJCTUMY-UHFFFAOYSA-N, HB4120, BV162751, F85598, Q11954479, 10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione #, 5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-, [5R-(5.alpha.,10.alpha.,10a.alpha.,14a.alpha.,15b.alpha.)]-
Theoretical properties:
molecular_formula: C27H33N3O7
molecular_weight: 511.6 g/mol
exact_mass: 511.23185040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 37
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from <em>Penicillium</em> and <em>Aspergillus</em> species.
Compound: 93513-59-8
SMILES: O=C1c2c(C(=O)c3c1c(O)cc(C)c3)c(O)ccc2OC4OCCC5C4=CCO5
InChIKey: TUSQXSZBOGDCBU-UHFFFAOYSA-N
Synonyms: 93513-59-8, 1,5-Dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4H-furo(3,2-c)pyran-4-yl)oxy)-9,10-anthracenedione, 1,5-Dihydroxy-3-methyl-8-[(2,6,7,7a-tetrahydro-4H-furo[3,2-c]pyran-4-yl)oxy]-9,10-anthracenedione, RefChem:1053441, Mycotoxin 81, MT 81, Mycotoxin 81; Mycotoxin MT 81, MT81 Mycotoxin, Mycotoxin MT 81, 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4H-furo(3,2-c)pyran-4-yl)oxy)-, 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-[(2,6,7,7a-tetrahydro-4H-furo[3,2-c]pyran-4-yl)oxy]-, MT-81 Toxin, BRN 4596898, Mycotoxin MT81, mt8-1, MT81, SCHEMBL31261089, DTXSID60918359, TUSQXSZBOGDCBU-UHFFFAOYSA-N, Q15425816, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4H-furo(3,2c)pyran-4-yl)oxy)-9,10-anthracenedione, 1,5-Dihydroxy-3-methyl-8-[(2,6,7,7a-tetrahydro-4H-furo[3,2-c]pyran-4-yl)oxy]anthracene-9,10-dione, 8-(2,6,7,7a-Tetrahydro-4H-furo[3,2-c]pyran-4-yloxy)-1,5-dihydroxy-3-methylanthra-9,10-quinone #, 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-
Theoretical properties:
molecular_formula: C22H18O7
molecular_weight: 394.4 g/mol
exact_mass: 394.10525291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 29
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MT81 is a mycotoxin with antibiotic activity.
Compound: Citromycetin
SMILES: O=c1c2c(oc(c1)C)-c3c(c(O)c(O)cc3OC2)C(=O)O
InChIKey: PKEPGKZPVDAVKI-UHFFFAOYSA-N
Synonyms: Citromycetin, 478-60-4, Frequentic acid, 8,9-dihydroxy-2-methyl-4-oxo-5H-pyrano[3,2-c]chromene-10-carboxylic acid, 6LQ9JP1YA7, NSC-53584, DTXSID60197283, 8,9-dihydroxy-2-methyl-4-oxo-5H-pyrano(3,2-c)chromene-10-carboxylic acid, RefChem:126593, DTXCID70119774, 8,9-Dihydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylic acid, NSC53584, 8,9-Dihydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c][1]benzopyran-10-carboxylic acid, 4H,5H-Pyrano[3,2-c][1]benzopyran-10-carboxylicacid, 8,9-dihydroxy-2-methyl-4-oxo-, NSC 53584, UNII-6LQ9JP1YA7, BRN 0330020, 8,9-DIHYDROXY-2-METHYL-4-OXO-4H,5H-PYRANO(3,2-C)(1)BENZOPYRAN-10-CARBOXYLIC ACID, Spectrum_000290, SpecPlus_000355, Spectrum5_000777, CITROMYCETIN [MI], 4H,5H-Pyrano(3,2-c)(1)benzopyran-10-carboxylic acid, 8,9-dihydroxy-2-methyl-4-oxo-, KBioSS_000770, 4-19-00-03953 (Beilstein Handbook Reference), DivK1c_006451, orb1700853, SCHEMBL2137852, ACon1_002335, KBio1_001395, KBio2_000770, KBio2_003338, KBio2_005906, CHEBI:201809, AKOS040748138, FC32531, NCGC00169943-01, DA-62352, HY-116479, CS-0065609, Q15410873, 4H,2-c][1]benzopyran-10-carboxylic acid, 8,9-dihydroxy-2-methyl-4-oxo-
Theoretical properties:
molecular_formula: C14H10O7
molecular_weight: 290.22 g/mol
exact_mass: 290.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Citromycetin is a member of benzenes and a carbonyl compound.
wikipedia: Citromycetin is a bio-active polyketide isolated from Australian Penicillium.
Compound: Neoviridogrisein IV
SMILES: O=C1O[C@@H]([C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](C(=O)N3[C@@H](C(=O)N(C)CC(N(C(C(N[C@H](C(N([C@H]1c4ccccc4)C)=O)C)=O)[C@H](C(C)C)C)C)=O)C[C@H](C3)O)CC(C)C)C
InChIKey: SATIISJKSAELDC-PTHMJROFSA-N
Synonyms: Neoviridogrisein IV, 3-hydroxy-N-[(3R,6S,7R,10S,13S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-[(2S)-3-methylbutan-2-yl]-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide, SATIISJKSAELDC-PTHMJROFSA-N, Q15410937
Theoretical properties:
molecular_formula: C44H62N8O11
molecular_weight: 879.0 g/mol
exact_mass: 878.45380482 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 7
heavy_atom_count: 63
topological_polar_surface_area: 248 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Etamycin, also known as viridogrisein, is a cyclic peptide antibiotic isolate of marine actinomycete. Etamycin was first isolated from a Streptomyces species in 1957 by Lawson and co-workers.
Compound: 1t7d
SMILES: O=C1N[C@H](C(=O)N[C@H](C(=O)O)Cc2ccc(c(-c3cc([C@@H]1N(C(=O)CNC(=O)[C@H](NC(=O)[C@H](N(C(=O)C)C)CO)C)C)ccc3O)c2)O)C
InChIKey: TUPFYYWHWXBPLS-YGBZZOJMSA-N
Synonyms: 1t7d, GenBank AAF44751, DA-53544, Q15410263
Theoretical properties:
molecular_formula: C32H40N6O11
molecular_weight: 684.7 g/mol
exact_mass: 684.27550611 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 9
heavy_atom_count: 49
topological_polar_surface_area: 255 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Signal peptidases are enzymes that convert secretory and some membrane proteins to their mature or pro forms by cleaving their signal peptides from their N-termini.
Signal peptidases were initially observed in endoplasmic reticulum (ER)-derived membrane fractions isolated from mouse myeloma cells.  The key observation by César Milstein and colleagues was that immunoglobulin light chains were produced in a higher molecular weight form, which became processed by the ER membrane fraction. This finding was directly followed by the discovery of the translocation machinery. Signal peptidases are also found in prokaryotes as well as the protein import machinery of mitochondria and chloroplasts.
All signal peptidases described so far are serine proteases. The active site that endoproteolytically cleaves signal peptides from translocated precursor proteins is located at the extracytoplasmic site of the membrane. The eukaryotic signal peptidase is an integral membrane protein complex. The first subunit, which was identified by yeast genetics is Sec11, a 17 kDa membrane protein that is associated with three subunits termed Spc3p (21 kDa), Spc2p (18 kDa) and Spc1p (11 kDa). Sec11 is the only essential factor for signal peptide processing as can be deduced from a growth defect upon its deletion. The functional signal peptidase complex was first purified from a canine ER membrane fraction. The five mammalian subunits, originally named according to their molecular weight are referred to as SPCS1 (SPC12), SEC11A (SPC18), SEC11C (SPC21), SPCS3 (SPC22/23) and SPCS2 (SPC25). These subunits assemble into two distinct paralogous complexes differing in their catalytic subunit SEC11A and SEC11C, respectively, which exhibit largely identical structures. The SPC structure suggests that the enzyme has a transmembrane domain that is only accessible to signal peptides with their characteristically short helical segment.
Compound: Nemonoxacin
SMILES: O=c1c(C(=O)O)cn(C2CC2)c3c1ccc(c3OC)N4C[C@@H](N)C[C@@H](C4)C
InChIKey: AVPQPGFLVZTJOR-RYUDHWBXSA-N
Synonyms: Nemonoxacin, 378746-64-6, TG-873870, 7-((3S,5S)-3-amino-5-methylpiperidin-1-yl)-1-cyclopropyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, nemonoxacine, nemonoxacino, P94L0PVO94, TG873870, 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid, DTXSID10958907, 7-[(3S,5S)-3-Amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, nemonoxacinum, 7-((3S,5S)-3-amino-5-methylpiperidin-1-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid, RefChem:165048, J01MB08, DTXCID701386799, Nemonoxacin [INN], UNII-P94L0PVO94, Nemonoxacin (Standard), starbld0028467, TG 873870, NEMONOXACIN [WHO-DD], orb1982589, SCHEMBL1006373, CHEMBL1213456, SCHEMBL30820035, GTPL10836, TQP0855, CHEBI:136053, EX-A9809, HY-14956R, MSK182053, DB06600, HY-14956, MS-25985, CS-0003656, NS00072450, H36375, Q15425793, 3-QUINOLINECARBOXYLIC ACID, 7-((3S,5S)-3-AMINO-5-METHYL-1-PIPERIDINYL)-1-CYCLOPROPYL-1,4-DIHYDRO-8-METHOXY-4-OXO-
Theoretical properties:
molecular_formula: C20H25N3O4
molecular_weight: 371.4 g/mol
exact_mass: 371.18450629 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 96.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nemonoxacin is a member of quinolines.
chembl: NEMONOXACIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Nemonoxacin is a non-fluorinated quinolone antibiotic undergoing clinical trials. It has the same mechanism of action as fluouroquinolones; it inhibits DNA gyrase, preventing DNA synthesis, gene duplication, and cell division. At the end of 2016, it had reached market in Taiwan, Russia, the Commonwealth Independent States, Turkey, mainland China, and Latin America under the brand name Taigexyn. Nemonoxacin has completed phase 2 trials in the US and has moved on to phase 3 trials. The U.S. Food and Drug Administration (FDA) has granted nemonoxacin qualified infectious disease product (QIDP) and fast track designations for community-acquired bacterial pneumonia (CAP) and acute bacterial skin and skin-structure infections (ABSSSI).
Nemonoxacin has a broad spectrum of activity against Gram-positive, Gram-negative, and atypical pathogens, including activity against methicillin-resistant Staphylococcus aureus (MRSA) (MIC90  1 μg/ml) and vancomycin-resistant pathogens. However, it was less active against Gram-negative pathogens such as Escherichia coli, Proteus mirabilis, and Pseudomonas aeruginosa, with MIC90 values of 32, 16, and 32 μg/ml, respectively. The new drug also is effective against C.difficile isolates that are resistant to other quinolones, and is more potent than levofloxacin or moxifloxacin.
Compound: D75-4590
SMILES: N#Cc1c(c(c(NCCN(CC)CC)n2c1nc3ccccc23)CC)C
InChIKey: DMKNXKIUSPUYQP-UHFFFAOYSA-N
Synonyms: D75-4590, 384376-42-5, PS449L7PJY, 1-{[2-(diethylamino)ethyl]amino}-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile, DTXSID201045514, 1-((2-(Diethylamino)ethyl)amino)-2-ethyl-3-methylpyrido(1,2-a)benzimidazole-4-carbonitrile, RefChem:919591, DTXCID901527438, D11-2040, 2-ethyl-(2-N',N'-diethylaminoethyl)amino-3-methylpyrido(1,2-a)benzimidazole-4-carbonitrile, UNII-PS449L7PJY, 1-(2-Diethylamino-ethylamino)-2-ethyl-3-methyl-benzo(4,5)imidazo(1,2-a)pyridine-4-carbonitrile, Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[[2-(diethylamino)ethyl]amino]-2-ethyl-3-methyl-, Pyrido(1,2-a)benzimidazole-4-carbonitrile, 1-((2-(diethylamino)ethyl)amino)-2-ethyl-3-methyl-, Oprea1_699652, Oprea1_721255, AG-205/33651006, orb1688844, CHEMBL1171572, STK544838, AKOS003064214, DA-62629, MS-25400, HY-134655, CS-0146842, ST50995412, G12586, Q15410904, 1-(2-diethylaminoethylamino)-2-ethyl-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile, 1-((2-(diethylamino)ethyl)amino)-2-ethyl-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile, 4-{[2-(diethylamino)ethyl]amino}-3-ethyl-2-methyl-5-hydropyridino[1,2-a]benzim idazolecarbonitrile
Theoretical properties:
molecular_formula: C21H27N5
molecular_weight: 349.5 g/mol
exact_mass: 349.22664588 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 56.4 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: D75-4590 is an antifungal pyridobenzimidazole derivative that inhibits β-glucan synthesis. D11-2040 and D21-6076 are antifungal derivatives of D75-4590.
Compound: 936339-60-5
SMILES: o1nc(Cc2ccc(COc3ncccc3)cc2)cc1-c4c(nccc4)N
InChIKey: WSEKTEUGRLFBSE-UHFFFAOYSA-N
Synonyms: 936339-60-5, E1210, Manogepix, E-1210 (pharmaceutical), E-1210, 7B1P18ID9L, APX-001A, RefChem:920777, APX001A, 3-(3-(4-((Pyridin-2-yloxy)methyl)benzyl)isoxazol-5-yl)pyridin-2-amine, (3-(3-(4-(((Pyridin-2-yl)oxy)methyl)benzyl)isoxazol-5-yl)pyridin-2-)amine, 3-[3-[[4-(2-pyridyloxymethyl)phenyl]methyl]isoxazol-5-yl]pyridin-2-amine, 3-[3-[[4-[(2-Pyridinyloxy)methyl]phenyl]methyl]-5-isoxazolyl]-2-pyridinamine, A1LVI, E 1210, E 1210 (pharMaceutical), UNII-7B1P18ID9L, SCHEMBL510522, orb1299528, CHEMBL4533578, SCHEMBL30375321, SCHEMBL30518388, WSEKTEUGRLFBSE-UHFFFAOYSA-N, DTXSID601045473, EX-A3405, AKOS040759249, 3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine, E1210 ( APX001A)?, HY-18233, MS-25637, DB-122359, CS-0007309, G14273, Q15410951, 3-(3-(4(Pyridin-2-yloxymethyl)-benzyl)-isoxazol-5yl)-pyridin-2-ylamine, 3-(3-(4-(Pyridin-2-yloxymethyl)-benzyl)-isoxazol-5-yl)-pyridin-2-ylamine, (3-(3-(4-(((PYRIDIN-2-YL)OXY)METHYL)BENZYL)ISOXAZOL-5-YL)PYRIDIN-2-YL)AMINE, 2-PYRIDINAMINE, 3-(3-((4-((2-PYRIDINYLOXY)METHYL)PHENYL)METHYL)-5-ISOXAZOLYL)-, 3-(3-(4-(Pyridin-2-yloxymethyl)-benzyl)-isoxazol-5-yl)-pyridin-2-yl amine, 3-[3-[[4-[(2-Pyridinyloxy)methyl]phenyl]methyl]-5-isoxazolyl]-2-pyridinamine; 3-[3-[[4-[(2-Pyridinyloxy)methyl]phenyl]methyl]-5-isoxazolyl]-2-pyridinamine
Theoretical properties:
molecular_formula: C21H18N4O2
molecular_weight: 358.4 g/mol
exact_mass: 358.14297583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 87.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MANOGEPIX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Manogepix (E1210) is an pyridine-isoxazole-based broad-spectrum antifungal. Manogepix targets an enzyme involved in the post-translational modification of fungal proteins.
Manogepix is the active metabolite of the prodrug fosmanogepix.
Compound: 3-Deazaneplanocin
SMILES: O[C@@H]1C(=C[C@H]([C@@H]1O)n2c3c(c(ncc3)N)nc2)CO
InChIKey: OMKHWTRUYNAGFG-IEBDPFPHSA-N
Synonyms: 3-Deazaneplanocin, 102052-95-9, 3-Deaza-neplanocin, 544SH4020S, DTXSID30144562, RefChem:93619, DTXCID5067053, (1s,2r,5r)-5-(4-amino-1h-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol, (1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol, 3-Deazaneplanocin-A, CHEMBL154745, 3-Cyclopentene-1,2-diol, 5-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)-, (1S,2R,5R)-, (1S,2R,5R)-5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol, c^Neplanocin A, DZNep;3-Deazaneplanocin, UNII-544SH4020S, 3-DeazaneplanocinA, (1S,2R,5R)-5-(4-AMINOIMIDAZO(4,5-C)PYRIDIN-1-YL)-3-(HYDROXYMETHYL)CYCLOPENT-3-ENE-1,2-DIOL, 3-Deazaneplanocin A (DZNep, SCHEMBL863851, orb1908993, SCHEMBL12280736, EX-A2883A, CHEBI:231299, AVS-4275, BDBM50096906, MFCD12545899, AKOS005146283, CS-0357, AC-27393, HY-10442, G91330, BRD-K77791657-001-01-1, BRD-K77791657-003-01-7, Q15410156, (-)-1-[(1R,4R,5S)-3-(Hydroxymethyl)-4,5-dihydroxy-2-cyclopenten-1-yl]4-aminoimidazo[4,5-c]pyridine, 3-Cyclopentene-1,2-diol, 5-(4-amino-1H-imidazo(4,5-c)pyridiny-1-yl)-3-(hydroxymethyl)-, (1S-(alpha,2alpha,5beta))-
Theoretical properties:
molecular_formula: C12H14N4O3
molecular_weight: 262.26 g/mol
exact_mass: 262.10659032 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 117 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-Deazaneplanocin A is an imidazopyridine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Deazaneplanocin A (DZNep, C-c3Ado) is a drug which acts as both a S-adenosylhomocysteine synthesis inhibitor and also a histone methyltransferase EZH2 inhibitor. Studies have shown that it has effects in vitro against a variety of different tumor cell lines.
In studies on mice, the drug was also found to be effective for the treatment of Ebola virus disease, apparently interfering with the Ebola viruses ability to block interferon production, thus restoring the ability of immune system to rid the body of ebolavirus.
Compound: Anguidin
SMILES: O=C(O[C@H]1[C@@]2([C@@]3([C@@H](C=C(C)CC3)O[C@H]([C@@H]1O)[C@@]24OC4)COC(=O)C)C)C
InChIKey: AUGQEEXBDZWUJY-ZLJUKNTDSA-N
Synonyms: Anguidin, 4,15-Diacetoxyscirpen-3-ol, MM 4462, Diacetoxyscirpenol 100 microg/mL in Acetonitrile, 4.beta.,13-epoxytrichothec-9-ene, Diacetoxy scirpend, C19H26O7, Anguidine, Anguidin, Trichothec-9-ene-3,15-triol, 12,13-epoxy-, 4,15-diacetate, Trichothec-9-ene,13-epoxy-4.beta.,15-diazetoxy-3.alpha.-hydroxy-, CHEBI:4478, orb1707381, CHEMBL2005379, SCHEMBL16444688, Trichothec-9-ene-3.alpha.,15-triol, 12,13-epoxy-, 4,15-diacetate, AUGQEEXBDZWUJY-ZLJUKNTDSA-N, Trichothec-9-ene-3,15-triol, 12,13-epoxy-, 4,15-diacetate, (3.alpha.,4.beta.)-, MFCD00866334, AKOS030213162, CCG-208424, FD63584, AS-57020, NCI60_001481, PD063329, A12296, Q426731, BRD-K45724504-001-01-6, [(2R)-acetoxy-hydroxy-dimethyl-spiro[[?]-2,2'-oxirane]yl]methyl acetate, (3beta,4alpha,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate, Trichothec-9-3n3-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate, (3.alpha.,4.beta.)-, [(1S,2R,7R,9R,10R,11S,12R)-11-acetoxy-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Theoretical properties:
molecular_formula: C19H26O7
molecular_weight: 366.4 g/mol
exact_mass: 366.16785316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 94.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Diacetoxyscirpenol is a trichothecene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 29745-04-8
SMILES: O=C1OC(=O)[C@H]2[C@@H]1[C@H]3O[C@@H]2CC3
InChIKey: JAABVEXCGCXWRR-FBXFSONDSA-N
Synonyms: 29745-04-8, Demethylcantharidin, Isocantharidin, 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-, (3aR,4S,7R,7aS)-rel-, 8452E71EO7, NSC-14003, NSC-59023, RefChem:854706, 4,7-epoxyisobenzofuran-1,3-dione, hexahydro-, (3a-alpha, 4beta, 7beta, 7a-alpha)-, norcantharidin, (3aalpha,4beta,7beta,7aalpha)-, 7-oxabicyclo(2,1)heptane-2,3-dicarboxylic anhydride, 681-692-7, Norcantharidin, exo-cis-Hexahydro-4,7-epoxyisobenzofuran-1,3-dione, ( inverted exclamation markA)-Norcantharidin, rel-(3aR,4R,7S,7aS)-Hexahydro-4,7-epoxyisobenzofuran-1,3-dione, (1R,2S,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione, (1R,2S,6R,7S)-4,10-DIOXATRICYCLO[5.2.1.0,2,6]DECANE-3,5-DIONE, 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-, (3a-alpha,4-beta,7-beta,7a-alpha)-, exo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, ()-Norcantharidin, exo-3,6-Epoxyhexahydrophthalic Anhydride, ()-NCTD, cid_93004, CHEMBL298246, SCHEMBL3187662, NORCANTHARIDIN [WHO-DD], UNII-8452E71EO7, cid_6852411, JAABVEXCGCXWRR-FBXFSONDSA-N, DTXSID901017225, NORCANTHARIDIN, (+/-)-, HY-N0291, ( inverted exclamation markA)-NCTD, BDBM50090503, MSK163435, NSC 59023, AKOS006276813, REL-(3AR,4S,7R,7AS)-HEXAHYDRO-4,7-EPOXYISOBENZOFURAN-1,3-DIONE, AC-4860, EBC-152218, BRN 0084287, SY039497, rel-(3aR,4S,7R,7aS)-Demethylcantharidin, CS-0008782, N0914, D97665, EN300-1705964, 5-19-05-00041 (Beilstein Handbook Reference), Z1198158002, (3aR,4S,7R,7aS)-hexahydro-4,7-epoxy-2-benzofuran-1,3-dione, (3aR,4S,7R,7aS)-hexahydro-4,7-epoxyisobenzofuran-1,3-dione, 7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydride, exo-, (1R,2S,3R,4S)-rel-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic Anhydride, (1R,2S,6R,7S)-4,10-Dioxa-tricyclo[5.2.1.0*2,6*]decane-3,5-dione, (1S,2R,6S,7R)-4,10-Dioxa-tricyclo[5.2.1.0*2,6*]decane-3,5-dione, 7-OXABICYCLO(2.2.1)HEPTANE-EXO-CIS-2,3-DICARBOXYLIC ANHYDRIDE, 4,7-EPOXYISOBENZOFURAN-1,3-DIONE, HEXAHYDRO-, (3A.ALPHA.,4.BETA.,7.BETA.,7A.ALPHA.)-
Theoretical properties:
molecular_formula: C8H8O4
molecular_weight: 168.15 g/mol
exact_mass: 168.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tight junction protein ZO-1 also known as Zonula Occludens-1 (ZO-1),  is a 220-kD peripheral membrane protein that is encoded by the TJP1 gene in humans. It belongs to the family of zonula occludens proteins (ZO-1, ZO-2, and ZO-3), which are tight junction-associated proteins and of which, ZO-1 is the first to be cloned. It was first isolated in 1986 by Stevenson and Goodenough using a monoclonal antibody raised in rodent liver to recognise a 225-kD polypeptide in whole liver homogenates and in tight junction-enriched membrane fractions. It has a role as a scaffold protein which cross-links and anchors Tight Junction (TJ) strand proteins, which are fibril-like structures within the lipid bilayer, to the actin cytoskeleton.