JAZL/ChemGist-CHON huggingface dataset:
Compound: Campestanol
SMILES: O[C@@H]1C[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](CC[C@H](C(C)C)C)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: ARYTXMNEANMLMU-ATEDBJNTSA-N
Synonyms: Campestanol, 474-60-2, 5alpha-campestan-3beta-ol, 5alpha-Dihydrocampesterol, 5J08LF99N1, Ergostan-3-ol, (3beta,5alpha,24R)-, (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, DTXSID3040988, CHEBI:36799, (3S,5S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:123131, DTXCID301436322, 24 alpha-methyl-5 alpha-cholestan-3 beta-ol, 5alpha-Campestanol, Ergostan-3-ol, (3.beta.,5.alpha.,24R)-, (24R)-5alpha-ergostan-3beta-ol, Chalinastanol, Dihydrocampesterin, C28H50O, 24b-Ethylcholestanol, Plant Sterols/Stanols, 24beta-Ethylcholestanol, 24beta-Methyl cholestanol, (3beta,5alpha)-Ergostan-3-ol, UNII-5J08LF99N1, Ergostan-3-ol, (3.beta.,5.alpha.)-, 5 alpha (H)-Campestanol, 5alpha-Ergostan-3-beta-ol, SCHEMBL167154, orb1705170, 5.alpha.-Ergostan-3.beta.-ol, NEOSPONGOSTEROL, DIHYDRO-, (3b,5a,24R)-Ergostan-3-ol, GLXC-14904, 24.BETA.-METHYLCHOLESTANOL, 5.ALPHA.-DIHYDROCAMPESTEROL, 5a-Cholestan-24(RS)-methyl-3b-ol, LMST01030103, MFCD00201592, MSK000521, (3.beta.,5.alpha.)-Ergostan-3-ol, AKOS040744794, FC19642, (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R,4R)-1,4,5-trimethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 24alpha-Methyl-5alpha-cholestan-3beta-ol, DA-62021, HY-113288, CS-0059519, NS00077009, 24S-Methyl-5-.alpha.-cholestan-3-.beta.-ol, 5.ALPHA.-ERGOSTAN-3.BETA.-OL, (24R)-, Q15410858, (3S,5S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5,6-dimethylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
Theoretical properties:
molecular_formula: C28H50O
molecular_weight: 402.7 g/mol
exact_mass: 402.386166214 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Campestanol is a C28-steroid and a 3beta-sterol. It derives from a hydride of a 5alpha-campestane.
wikipedia: Campestanol is a natural phytosterol.
SMILES: O=C1c2c(OC)cccc2N[C@@]13[C@H]4N(C[C@@H](CC)[C@H](C4)/C(/C(=O)OC)=C\OC)CC3
InChIKey: BAEJBRCYKACTAA-WGUOAFTMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: CHEMBL2181330
SMILES: O1Cc2c(OCCN3CCCC3)ccc(c2)Nc4nc(-c5cccc(COCC=CC1)c5)ccn4
InChIKey: HWXVIOGONBBTBY-UHFFFAOYSA-N
Synonyms: CHEMBL2181330, SCHEMBL1108221, SCHEMBL26687652, SCHEMBL29395340, SCHEMBL30802892, SCHEMBL31537559, HMS3653B08, HMS3673G03, (16E)-11-[2-(1-Pyrrolidinyl)ethoxy]-14,19-Dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene, SB14605, DA-40351, NS00073688
Theoretical properties:
molecular_formula: C28H32N4O3
molecular_weight: 472.6 g/mol
exact_mass: 472.24744090 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 35
topological_polar_surface_area: 68.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An azamacrocycle with formula C<small><sub>28</sub></small>H<small><sub>32</sub></small>N<small><sub>4</sub></small>O<small><sub>3</sub></small>. It is a Janus kinase inhibitor and its citrate salt is approved for the treatment of intermediate or high risk, primary or secondary myelofibrosis.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(OC/C=C/c1cc(OC)c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)c(c1)OC)CC(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)(CC(=O)O)C
InChIKey: ABKPQICIFGNRAA-YCRPTBBLSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Araloside A
SMILES: O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@]23[C@H](C4=CC[C@@H]5[C@@]6([C@H](C([C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@@H](CO)[C@@H]([C@H]8O)O)[C@@H]([C@H]7O)O)CC6)(C)C)CC[C@]5([C@]4(C)CC2)C)C)CC(C)(C)CC3
InChIKey: KQSFNXMDCOFFGW-GNDIVNLPSA-N
Synonyms: Araloside A, 7518-22-1, Chikusetsusaponin IV, DTXSID801045681, Chikusetsusaponin 4, 32BF7Y358G, RefChem:918409, DTXCID601527603, beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxo-olean-12-en-3-yl 4-O-alpha-L-arabinofuranosyl-, 6-((4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3-(3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid, Chikusetsusaponin-IV, (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid, Araloside A (Standard), orb1302363, orb3140406, SCHEMBL5927782, CHEMBL1773982, CHEBI:67975, HY-N2115R, GLXC-14780, beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-alpha-L-arabinofuranosyl-, HY-N2115, EX-A14749, MFCD01732055, AKOS037515071, EBC-615432, DA-62265, MS-31733, CS-0018636, C17540, Q15410268, (3beta)-28-(beta-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosiduronic acid
Theoretical properties:
molecular_formula: C47H74O18
molecular_weight: 927.1 g/mol
exact_mass: 926.48751551 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 10
heavy_atom_count: 65
topological_polar_surface_area: 292 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Chikusetsusaponin-IV is a triterpenoid saponin. It has a role as a metabolite.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Araloside A is an anti-ulcer isolate of Aralia elata bark.
Compound: ecgonone methyl ester
SMILES: O=C1[C@H](C(=O)OC)[C@@H]2N(C)[C@H](C1)CC2
InChIKey: WXEMSGQRTGSYOG-LKEWCRSYSA-N
Synonyms: ecgonone methyl ester, methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate, 2-carbomethoxy-3-tropinone, methyl ecgonone, SCHEMBL30702633, CHEBI:67115, 85506-18-9, SY457276, Q15634203, methyl (1R,2R,5S)-8-methyl-3-oxo- 8-azabicyclo[3.2.1]octane-2-carboxylate, 145414-58-0
Theoretical properties:
molecular_formula: C10H15NO3
molecular_weight: 197.23 g/mol
exact_mass: 197.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 46.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ecgonone methyl ester is the methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone). It is a methyl ester, an organic heterobicyclic compound, a tropane alkaloid, a cyclic ketone and a tertiary amino compound. It is a conjugate base of an ecgononium methyl ester(1+).
chebi: The methyl ester of (1<i>R</i>,2<i>R</i>,5<i>S</i>)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone).
Compound: 3-METHOXY-L-TYROSINE
SMILES: O=C(O)[C@@H](N)Cc1cc(OC)c(O)cc1
InChIKey: PFDUUKDQEHURQC-ZETCQYMHSA-N
Synonyms: 3-METHOXY-L-TYROSINE, 300-48-1, 3-O-METHYLDOPA, L-3-O-Methyl-DOPA, V3O7J20DWN, CHEBI:82913, DTXSID401315157, L-3-methoxy-4-hydroxyphenylalanine, (2S)-2-amino-3-(4-hydroxy-3-methoxy-phenyl)propionic acid, RefChem:1068132, DTXCID401745063, L-Tyrosine, 3-methoxy-, 3-O-Methyl Dopa, (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid, MFCD00037205, MFCD07784093, (S)-2-Amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid, 3-O-Methyldopa, L-, UNII-V3O7J20DWN, 3-methoxy-4-hydroxyphenylalanine, Levodopa Impurity 7, OM-DOPA, 3-(4-hydroxy-3-methoxyphenyl)-L-alanine, L-3-(4-hydroxy-3-methoxyphenyl)-alanine, 3-O-Methyl-L-DOPA, 3-O-Methyl-a-methyldopa, L-3-MTO, SCHEMBL180104, 3-O-METHYLDOPA [MI], (-)-3-O-METHYLDOPA, CHEMBL1314652, SCHEMBL29622789, PFDUUKDQEHURQC-ZETCQYMHSA-N, ARD169051, EBC-44418, AKOS012010388, HY-113468A, NCGC00163350-01, 3-Methoxy-L-tyrosine monohydrate, powder, AS-57781, DA-69977, PD053041, SY282963, DB-016869, CS-0131977, D95468, EN300-321078, Q15410220, (2S)-2-amino-3-(4-hydroxy-3-methoxy-phenyl)propanoic acid, 3YM
Theoretical properties:
molecular_formula: C10H13NO4
molecular_weight: 211.21 g/mol
exact_mass: 211.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 92.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-O-methyldopa is a L-tyrosine derivative that is the 3-methoxy derivative of L-dopa. It has a role as a human metabolite. It is a monomethoxybenzene, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is functionally related to a L-dopa. It is a tautomer of a 3-O-methyldopa zwitterion.
chebi: An aromatic <small>L</small>-α-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-<em>O</em>-methyldopa. Major species at pH 7.3
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-O-Methyldopa (3-OMD) is one of the most important metabolites of L-DOPA, a drug used in the treatment of the Parkinson's disease.
3-O-methyldopa is produced by the methylation of L-DOPA by the enzyme catechol-O-methyltransferase. The necessary cofactor for this enzymatic reaction is s-adenosyl methionine (SAM). Its half-life (approximately 15 hours) is longer than L-DOPA's half-life, which is about one hour. This means that it is accumulated in the plasma and the brain of chronic L-DOPA therapy patients such as people suffering from Parkinson's disease.
3-OMD is often elevated in the plasma and cerebrospinal fluid of Parkinson's disease patients taking L-DOPA. It's serum levels are also elevated in patients with AADC deficit, making it a useful marker for screening of this disease.
Compound: Ganodermanontriol
SMILES: O=C1C([C@H]2[C@](C=3C([C@]4([C@]([C@@H]([C@@H](CC[C@H](O)[C@](O)(CO)C)C)CC4)(C)CC3)C)=CC2)(C)CC1)(C)C
InChIKey: KASALCUNLBTNAA-LIPCCPSCSA-N
Synonyms: Ganodermanontriol, 106518-63-2, (+)-Ganodermanontriol, 6NB33MKR8F, (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one, DTXSID10910025, GNDT Triterpene, (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-3-one, RefChem:142516, DTXCID301764319, 3-oxo-lanosta-7,9(11)-dien-24S,25R,26-triol, 26-Hydroxyganodermanondiol, CHEMBL1915763, C30H48O4, (24S,25R)-24,25,26-Trihydroxylanosta-7,9(11)-dien-3-one, orb1709637, Lanosta-7,9(11)-dien-3-one, 24,25,26-trihydroxy-, (24S,25R)-, SCHEMBL29479877, CHEBI:68858, HY-N1506, BDBM50356923, AKOS040733229, CS-0017049, T11365, Q27137215, Lanosta-7\,9(11)-dien-3-one\, 24\,25\,26-trihydroxy-\, (24S\,25R)-, (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl)-4,5,6,10,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one, (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1R,4S,5R)-4,5,6-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Theoretical properties:
molecular_formula: C30H48O4
molecular_weight: 472.7 g/mol
exact_mass: 472.35526001 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ganodermanontriol is a natural product found in Ganoderma lucidum. It has a role as a metabolite.
chebi: A natural product found in <em>Ganoderma lucidum</em>.
chembl: GANODERMANONTRIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ganodermanontriol is a lanostanoid triterpene isolated from Ganoderma lucidum.
SMILES: O=C1C2=C([C@]3(CC[C@@H](C([C@@H]3C1)(C)C)O)C)CC[C@]4([C@]2(CC[C@@H]4[C@@H](CC/C=C(\CO)/C)C)C)C
InChIKey: AZPOACUDFJKUHJ-PNEVXBJMSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O[C@@H]1C(C2[C@](C=3C([C@]4([C@]([C@H]([C@@H](CC/C=C(\CO)/C)C)CC4)(C)CC3)C)=CC2)(C)CC1)(C)C
InChIKey: AOXXVRDKZLRGTJ-VXGBNLQBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tetracyclic triterpenoid that is lanosta-7,9(11),24-triene which is substituted by hydroxy groups at positions 3 and 27. It has been isolated from several <em>Ganoderma</em> species.
Compound: Laurdan
SMILES: O=C(c1cc2c(cc(N(C)C)cc2)cc1)CCCCCCCCCCC
InChIKey: JHDGGIDITFLRJY-UHFFFAOYSA-N
Synonyms: Laurdan, 74515-25-6, 6-Dodecanoyl-2-dimethylaminonaphthalene, Y97FBL93VW, 1-(6-(Dimethylamino)-2-naphthalenyl)-1-dodecanone, DTXSID80225517, 1-Dodecanone, 1-(6-(dimethylamino)-2-naphthalenyl)-, RefChem:152483, DTXCID10148008, 6-lauroyl-2-dimethylaminonaphthalene, 6-Dodecanoyl-N,N-dimethyl-2-naphthylamine, 1-(6-(Dimethylamino)naphthalen-2-yl)dodecan-1-one, 1-[6-(dimethylamino)naphthalen-2-yl]dodecan-1-one, 2-(Dimethylamino)-6-dodecanoylnaphthalene, MFCD00467560, UNII-Y97FBL93VW, N,N-Dimethyl-6-dodecanoyl-2-naphthylamine, SCHEMBL592846, C24H35NO, orb1306584, SCHEMBL30323029, JHDGGIDITFLRJY-UHFFFAOYSA-N, HY-D0080, AKOS015894729, N,N-Dimethyl-6-dodecanoyl-2-naphthyl, FD59515, SB83730, AS-78851, BP-42021, DB-008906, CS-0009992, 1-(6-Dimethylamino-2-Naphthyl)Dodecan-1-One, G12601, 1-[6-(dimethylamino)-2-naphthyl]dodecan-1-one, Q15426238, 6-Dodecanoyl-N,N-dimethyl-2-naphthylamine, suitable for fluorescence, >=97.0% (HPLC), 1-[6-(Dimethylamino)-2-naphthalenyl]-1-dodecanone; 6-Lauroyl-2-(dimethylamino)naphthalene; Laurdan
Theoretical properties:
molecular_formula: C24H35NO
molecular_weight: 353.5 g/mol
exact_mass: 353.271864740 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 12
heavy_atom_count: 26
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Laurdan is an organic compound which is used as a fluorescent dye when applied to fluorescence microscopy. It is used to investigate membrane qualities of the phospholipid bilayers of cell membranes. One of its most important characteristics is its sensitivity to membrane phase transitions as well as other alterations to membrane fluidity such as the penetration of water.
Compound: Circumdatin H
SMILES: O=C1N2[C@H](c3nc4ccc(cc4c(n3-c5c1cccc5)=O)OC)CCC2
InChIKey: MLEAYJRUKNTODR-KRWDZBQOSA-N
Synonyms: Circumdatin H, 3BS8YZ86VK, 868528-39-6, CHEBI:65634, DTXSID601045685, (15aS)-13,14,15,15a-Tetrahydro-3-methoxy-5H,11H-pyrrolo(2,1-C)quinazolino(3,2-a)(1,4)benzodiazepine-5,11-dione, (5bS)-2-methoxy-5b,6,7,8-tetrahydro-10H,16H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-10,16-dione, (5bS)-2-methoxy-5b,6,7,8-tetrahydro-10H,16H-pyrrolo(2,1-c)quinazolino(3,2-a)(1,4)benzodiazepine-10,16-dione, RefChem:905645, DTXCID801527609, (2S)-18-methoxy-6,14,22-triazapentacyclo(12.8.0.02,6.08,13.016,21)docosa-1(22),8,10,12,16(21),17,19-heptaene-7,15-dione, (-)-Circumdatin H, Circumdatine H, UNII-3BS8YZ86VK, (S)-(-)-circumdatin H, 10H,15H-Pyrrolo(2,1-C)quinazolino(3,2-a)(1,4)benzodiazepine-10,15-dione, 5b,6,7,8-tetrahydro-2-methoxy-, (6bS)-, CHEMBL2435957, SCHEMBL31327831, Q16247724
Theoretical properties:
molecular_formula: C20H17N3O3
molecular_weight: 347.4 g/mol
exact_mass: 347.12699141 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 26
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Circumdatin H is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has a role as a metabolite, an EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor and an Aspergillus metabolite. It is an alkaloid, a lactam, an aromatic ether and an organic heteropentacyclic compound.
chebi: An organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6<em>H</em>,10<em>H</em>-pyrrolo[2,1-<em>c</em>]quinazolino[3,2-<em>a</em>][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5b<i>S</i> stereoisomer). An alkaloid isolated from the culture broth of <em>Aspergillus ochraceus</em>, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Circumdatin H is an alkaloid. It was isolated, along with related compounds, from the fungus Aspergillus ochraceus.
Circumdatin C, and circumdatin F are prototypical members, while other members such as circumdatin D, circumdatin E and circumdatin H have an additional tetrahydropyrrole ring.
The compounds of this group are considered to be useful chemotaxonomic markers. Among these circumdatin H and circumdatin E are able to inhibit the mitochondrial respiratory chain in submitochondrial particles from beef heart, presumable by interfering with NADH oxidase activity (IC50 1.5 μM and 2.5 μM, respectively).
First total synthesis of circumdatin H was reported starting from anthranilic acid.
Compound: propidium monoazide
SMILES: [N+](=Nc1cc2c([n+](c3cc(N)ccc3c2cc1)CCC[N+](CC)(CC)C)-c4ccccc4)=[N-]
InChIKey: DXHWIAMGTKXUEA-UHFFFAOYSA-O
Synonyms: propidium monoazide, DTXSID301045686, RefChem:930052, DTXCID101527610, SCHEMBL17399073, SCHEMBL29375511, 3-(3-amino-8-azido-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium, Q16821519
Theoretical properties:
molecular_formula: C27H32N6+2
molecular_weight: 440.6 g/mol
exact_mass: 440.26884505 g/mol
formal_charge: 2
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 33
topological_polar_surface_area: 44.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Propidium monoazide (PMA) is a photoreactive DNA-binding dye that preferentially binds to dsDNA. It is used to detect viable microorganisms by qPCR. Visible light (high power halogen lamps or specific LED devices) induces a photoreaction of the chemical that will lead to a covalent bond with PMA and the dsDNA. The mechanism of DNA modification by PMA can be seen in this protocol. This process renders the DNA insoluble and results in its loss during subsequent genomic DNA extraction. Theoretically, dead microorganisms lose their capability to maintain their membranes intact, which leaves the "naked" DNA in the cytosol ready to react with PMA. DNA of living organisms are not exposed to the PMA, as they have an intact cell membrane. After treatment with the chemical, only the DNA from living bacteria is usable in qPCR, allowing to obtain only the amplified DNA of living organisms. This is helpful in determining which pathogens are active in specific samples. The main use of PMA is in Viability PCR but the same principle can be applied in flow cytometry or fluorescence microscopy.
However, the ability of PMA in differentiating viable and non-viable cells varies for different bacteria. An example is that the permeability of PMA to gram-positive and gram-negative cell membranes is different. Therefore, the application of PMA to mixed communities is still limited.
PMA was developed at Biotium, Inc. as an improvement on ethidium monoazide (EMA). PMA provides better discrimination between live and dead bacteria because it is excluded from live cells more efficiently than EMA.
Compound: TRICOSANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIKey: XEZVDURJDFGERA-UHFFFAOYSA-N
Synonyms: TRICOSANOIC ACID, 2433-96-7, n-Tricosanoic acid, MUC9A0MS6V, CHEBI:42394, DTXSID40179067, RefChem:899281, DTXCID70101558, 219-419-7, Tricosylic acid, MFCD00002808, 22FA, F23, FA 23:0, TRICOSANOICACID, C23:0, Tricosan-1-oic acid, UNII-MUC9A0MS6V, n-Tricosanoate, EINECS 219-419-7, SCHEMBL248266, SCHEMBL250860, orb1302509, SCHEMBL8812267, SCHEMBL9615677, CHEMBL1173462, MSK1722, LMFA01010023, s3352, SBB058708, AKOS015839839, CS-W009797, DB03500, EBC-616068, HY-W009081, Tricosanoic acid (6CI,7CI,8CI,9CI), AS-56781, BP-14052, SY051527, Tricosanoic acid, >=99% (capillary GC), DB-257162, NS00047594, ST51037448, T72142, F791007, Q4463035, 72FA153A-99BB-4577-A2F8-D9824B79DEAC
Theoretical properties:
molecular_formula: C23H46O2
molecular_weight: 354.6 g/mol
exact_mass: 354.349780706 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 21
heavy_atom_count: 25
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 77.0 - 79.0 °C
Descriptions:
pubchem: Tricosanoic acid is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tricosanoate.
chebi: A very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid.
chembl: TRICOSANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tricosylic acid, or tricosanoic acid, is a 23-carbon long-chain saturated fatty acid with the chemical formula CH3(CH2)21COOH.
Compound: PENTACOSANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: MWMPEAHGUXCSMY-UHFFFAOYSA-N
Synonyms: PENTACOSANOIC ACID, 506-38-7, Hyenic acid, 4S768OX95G, NSC-89289, DTXSID8075049, CHEBI:39420, RefChem:1094456, DTXCID7040861, 208-036-0, n-Pentacosanoic acid, MFCD00020551, FA 25:0, C25:0, PENTACOSANOICACID, Hyenate, UNII-4S768OX95G, pentacosane acid, n-Pentacosanoate, pentacosanoic-acid, EINECS 208-036-0, NSC 89289, C24H49COOH, orb1299135, SCHEMBL2054087, SCHEMBL6345864, SCHEMBL9615685, CHEMBL4303190, NSC89289, LMFA01010025, AKOS015839858, EBC-616210, AS-35339, FP182481, SY053795, HY-124422, CS-0086444, NS00032105, P0882, 562AA15C-C8EA-4109-ABAF-D8CC68CCB7C8, Q4348644, BRD-K48996094-001-01-3
Theoretical properties:
molecular_formula: C25H50O2
molecular_weight: 382.7 g/mol
exact_mass: 382.381080833 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 23
heavy_atom_count: 27
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pentacosanoic acid is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a pentacosanoate.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentacosylic acid, also known as pentacosanoic acid or hyenic acid, is a 25-carbon long-chain saturated fatty acid with the chemical formula CH3(CH2)23COOH.