JAZL/ChemGist-CHON huggingface dataset:
Compound: Cyclotridecane
SMILES: C1CCCCCCCCCCCC1
InChIKey: UEVXKGPJXXDGCX-UHFFFAOYSA-N
Synonyms: Cyclotridecane, 295-02-3, DTXSID50183695, RefChem:130022, DTXCID90106186, InChI=1/C13H26/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h1-13H, UEVXKGPJXXDGCX-UHFFFAOYSA-N, SCHEMBL305084, SCHEMBL448380, SCHEMBL4361708, AKOS006274360, DB-307792, NS00096087, Q7485801
Theoretical properties:
molecular_formula: C13H26
molecular_weight: 182.35 g/mol
exact_mass: 182.203450829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 13
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclotridecane is an organic compound with the chemical formula C13H26.  It has a molecular weight of 182.3455.
SMILES: C(/C=C/C=C(\CCC=C(C)C)/C)(=C/C=C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)\C
InChIKey: ATCICVFRSJQYDV-DRWBEHMSSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Xylindein
SMILES: O=C1O[C@H](Cc2c1c(O)c3c4c5c6c7c(c8c(C(=O)O[C@H](C8)CCC)c(c7c(cc6oc24)=O)O)oc5cc3=O)CCC
InChIKey: BZFKYROURDRMSO-RYUDHWBXSA-N
Synonyms: Xylindein, M4UGH9LZS2, DTXSID601045316, 3779-11-1, (7S,20S)-11,24-dihydroxy-7,20-dipropyl-8,16,21,30-tetraoxaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1,3,5(10),11,14,17(29),18(23),24,27-nonaene-9,13,22,26-tetrone, (7S,20S)-11,24-dihydroxy-7,20-dipropyl-8,16,21,30-tetraoxaoctacyclo(15.11.1.14,28.02,15.03,12.05,10.018,23.025,29)triaconta-1,3,5(10),11,14,17(29),18(23),24,27-nonaene-9,13,22,26-tetrone, RefChem:195502, DTXCID801527247, Xylindene, CHEBI:213232, Q10856929, (3S,11S)-3,4,11,12-Tetrahydro-8,16-dihydroxy-3,11-dipropyl-1H,7H-dipyrano[4,3-a:4',3'-j]-peri-xanthenoxanthene-1,7,9,15-tetrone, 1H,7H-Dipyrano[4,3-a:4',3'-j]-peri-xanthenoxanthene-1,7,9,15-tetrone, 3,4,11,12-tetrahydro-8,16-dihydroxy-3,11-dipropyl-, (3S,11S)-, 3,4,11,12-Tetrahydro-8,16-dihydroxy-3,11-dipropyl-1H,7H-dipyrano[4,3-a:4',3'-j]-peri-xanthenoxanthene-1,7,9,15-tetrone, (3S,11S)-
Theoretical properties:
molecular_formula: C32H24O10
molecular_weight: 568.5 g/mol
exact_mass: 568.13694696 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 42
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Xylindein is a member of xanthenes.
wikipedia: Xylindein is a quinone pigment, a dimeric naphthoquinone derivative. It is produced by fungi in the genus Chlorociboria. This pigment causes green staining of wood infected by the fungi.
Compound: 5-Ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane
SMILES: O1C2(OCC1C(C)CC2C)CC
InChIKey: YMBRJMLOGNZRFY-UHFFFAOYSA-N
Synonyms: 5-Ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane, SCHEMBL11606579, 6,8-Dioxabicyclo[3.2.1]octane, 5-ethyl-2,4-dimethyl-, [1S-(endo,endo)]-, YMBRJMLOGNZRFY-UHFFFAOYSA-N, Q15425815, 2,4-dimethyl-5-ethyl-6,8-dioxabicyclo[3.2.1]octane, 5-Ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane #
Theoretical properties:
molecular_formula: C10H18O2
molecular_weight: 170.25 g/mol
exact_mass: 170.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Multistriatin is a pheromone of the elm bark beetle. It is a volatile compound released by a virgin female beetle when she has found a good source of food, such as an elm tree.
Compound: Lapyrium
SMILES: O=C(OCCNC(=O)C[n+]1ccccc1)CCCCCCCCCCC
InChIKey: UGJWZYARKOFRDB-UHFFFAOYSA-O
Synonyms: Lapyrium, 109260-82-4, Lapyrium cation, Lapyrium ion, 5172AI8LRR, DTXSID50148865, Pyridinium, 1-(2-oxo-2-((2-((1-oxododecyl)oxy)ethyl)amino)ethyl), RefChem:798504, DTXCID8071356, 1-(((2-(dodecanoyloxy)ethyl)carbamoyl)methyl)pyridin-1-ium, 1-(2-Oxo-2-((2-((1-oxododecyl)oxy)ethyl)amino)ethyl)pyridinium, 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate, 1-(2-((2-(dodecanoyloxy)ethyl)amino)-2-oxoethyl)pyridin-1-ium, Pyridinium, 1-[2-oxo-2-[[2-[(1-oxododecyl)oxy]ethyl]amino]ethyl]-, UNII-5172AI8LRR, 1-(2-{[2-(Dodecanoyloxy)ethyl]amino}-2-oxoethyl)pyridin-1-ium, starbld0000861, orb1702096, CHEMBL1201786, SCHEMBL29388351, CHEBI:135534, AKOS040747004, DB09376, HY-122089, CS-0081704, NS00013808, Q6488468
Theoretical properties:
molecular_formula: C21H35N2O3+
molecular_weight: 363.5 g/mol
exact_mass: 363.26476798 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 16
heavy_atom_count: 26
topological_polar_surface_area: 59.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Partly soluble
Descriptions:
pubchem: Lapyrium chloride is a pyridinium ion.
chembl: LAPYRIUM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Lapyrium, or lapirium, as the chloride salt lapirium chloride (INN) or lapyrium chloride (USAN), is a cationic surfactant that is used in personal care products as a biocide and antistatic agent.  It is also used in waste-water treatment and corrosion inhibition formulations.  It is primarily used as the chloride salt, lapyrium chloride.
Compound: Isomethadol
SMILES: OC(C(c1ccccc1)(c2ccccc2)C(CN(C)C)C)CC
InChIKey: UKKMLFPHCPRNJI-UHFFFAOYSA-N
Synonyms: Isomethadol, Isomethadol [MI], UNII-56KZ4G2LEF, 25117-79-7, 6-(Dimethylamino)-5-methyl-4,4-diphenyl-3-hexanol, 56KZ4G2LEF, Benzeneethanol, beta-(2-(dimethylamino)-1-methylethyl)-alpha-ethyl-beta-phenyl-, 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-ol, NSC117873, SCHEMBL6669537, NIOSH/MO9231000, NIOSH/MO9234000, DTXSID40275472, DTXSID301045317, MO92310000, MO92340000, Q15426261, dl-beta-6-(Dimethylamino)-4,4-diphenyl-5-methyl-3-hexanol, dl-alpha-6-(Dimethylamino)-4,4-diphenyl-5-methyl-3-hexanol, 3-Hexanol, 6-(dimethylamino)-4,4-diphenyl-5-methyl-, alpha-dl-, 3-Hexanol, 6-(dimethylamino)-4,4-diphenyl-5-methyl-, beta-dl-
Theoretical properties:
molecular_formula: C21H29NO
molecular_weight: 311.5 g/mol
exact_mass: 311.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Isomethadol is an opioid analgesic with a number of stereoisomers (viz. alpha and beta forms of dextro, laevo, and racemic isomers for a total of six) produced by the reduction of d,l-isomethadone with lithium aluminium hydride.  It was first produced in the United States in 1948.  The salt used in research is the hydrochloride.
SMILES: O[C@]12[C@@]([C@@H]3C([C@H]4[C@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(C)CC3)=C[C@H]1O)(CC[C@@H](C2)O)C
InChIKey: ARXHRTZAVQOQEU-BRVLHLJYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An ergostanoid that is (22<i>E</i>)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3β,5α,6β stereoisomer). It has been isolated from the fungus, <em>Xylaria</em> species.
chembl: CEREVISTEROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Cyanuric triazide
SMILES: [N+](=Nc1nc(nc(n1)N=[N+]=[N-])N=[N+]=[N-])=[N-]
InChIKey: JKYMSKUDZIJFKI-UHFFFAOYSA-N
Synonyms: Cyanuric triazide, 2,4,6-Triazido-1,3,5-triazine, 5637-83-2, s-Triazine, 2,4,6-triazido-, P5JCR9JM71, 1,3,5-Triazine, 2,4,6-triazido-, NSC-518308, DTXSID40971806, TATA cpd, RefChem:129130, DTXCID20909324, NSC 518308, UNII-P5JCR9JM71, s-Triazine,4,6-triazido-, Cyanuric triazide [Forbidden], SCHEMBL16852227, 2,6-Triazido-1,3,5-triazine, S-triazine, 2,4,6-triazido-,, 1,5-Triazine, 2,4,6-triazido-, NSC518308, 2,4,6-Triazido-[1,3,5]triazine, NS00127353, Q1147038
Theoretical properties:
molecular_formula: C3N12
molecular_weight: 204.11 g/mol
exact_mass: 204.03688805 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 81.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyanuric triazide (C3N12 or (NCN3)3) is described as an environmentally friendly, low toxicity, and organic primary explosive with a detonation velocity of about 7,300 m s−1 and a autoignition temperature of 205 °C.
Compound: SCHEMBL339007
SMILES: O=C(O[C@H]1[C@H](C(C)C)CC[C@H](C1)C)c2c(N)cccc2
InChIKey: SOXAGEOHPCXXIO-DVOMOZLQSA-N
Synonyms: SCHEMBL339007, NCGC00248703-01, Q15269714
Theoretical properties:
molecular_formula: C17H25NO2
molecular_weight: 275.4 g/mol
exact_mass: 275.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1,4-Dioxene
SMILES: O1C=COCC1
InChIKey: HIZVCIIORGCREW-UHFFFAOYSA-N
Synonyms: 1,4-Dioxene, 543-75-9, 2,3-Dihydro-1,4-dioxine, 1,4-Dioxin, 2,3-dihydro-, Dioxene, 964XEE4JQL, P-DIOXENE, NSC-2295, DTXSID0074714, NSC 2295, RefChem:134576, DTXCID7041675, 679-798-3, HIZVCIIORGCREW-UHFFFAOYSA-N, 2,3-Dihydro-1,4-dioxin, p-Dioxin, 2,3-dihydro-, MFCD00082537, NSC2295, UNII-964XEE4JQL, SCHEMBL222120, SCHEMBL564256, SCHEMBL564530, SCHEMBL564531, orb3026187, SCHEMBL5233714, 2,3-Dihydro-1,4-dioxine #, AAA54375, D2287, EN300-135281, T71041, Q13423013
Theoretical properties:
molecular_formula: C4H6O2
molecular_weight: 86.09 g/mol
exact_mass: 86.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,4-Dioxene is an organic compound with the formula (C2H4)(C2H2)O2. The compound is derived from dioxane by dehydrogenation.  It is a colourless liquid.
Compound: Nicotianamine
SMILES: O=C(O)[C@H]1N(CC1)CC[C@H](NCC[C@H](N)C(=O)O)C(=O)O
InChIKey: KRGPXXHMOXVMMM-CIUDSAMLSA-N
Synonyms: Nicotianamine, 34441-14-0, 2OGX6YHQ1F, DTXSID8037677, 1-Azetidinebutanoic acid, alpha-((3-amino-3-carboxypropyl)amino)-2-carboxy-, (2S-(1(alphaR*(R*)),2R*))-, CHEBI:25520, RefChem:927732, DTXCID6017677, (2S)-1-((3S)-3-(((3S)-3-azaniumyl-3-carboxylatopropyl)azaniumyl)-3-carboxylatopropyl)azetidin-1-ium-2-carboxylate, (S,S,S)-nicotianamine, UNII-2OGX6YHQ1F, (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid, CHEMBL3581907, (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid, SCHEMBL542007, orb2299213, CHEBI:17721, BDBM50090921, MFCD30719715, AKOS030242342, FN26195, 1-Azetidinebutanoic acid, alpha-((3-amino-3-carboxypropyl)amino)-2-car boxy-, (2S-(1(alphaR*(R*)),2R*))-, HY-121858, C05324, G91506, Q11324211, 044DBB66-112B-48B2-8A19-380C1C452CB2, (alphaS,2S)-alpha-[[(3S)-3-Amino-3-carboxypropyl]amino]-2-carboxy-1-azetidinebutanoic Acid, (2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxy-propyl]amino]-3-carboxy-propyl]azetidine-2-carboxylic acid, (S)-1-((S)-3-(((S)-3-amino-3-carboxypropyl)amino)-3-carboxypropyl)azetidine-2-carboxylic acid, [2S-[1[alphaR*(R*)],2R*]]-alpha-[(3-Amino-3-carboxypropyl)amino]-2-carboxy- 1-azetidinebutanoic Acid
Theoretical properties:
molecular_formula: C12H21N3O6
molecular_weight: 303.31 g/mol
exact_mass: 303.14303540 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 10
heavy_atom_count: 21
topological_polar_surface_area: 153 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S,S,S)-nicotianamine is the (S,S,S)-stereoisomer of nicotianamine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a chelator and a plant metabolite. It is functionally related to a (S)-azetidine-2-carboxylic acid. It is a conjugate acid of a (S,S,S)-nicotianamine monoanion. It is an enantiomer of a (R,R,R)-nicotianamine. It is a tautomer of a (S,S,S)-nicotianamine trizwitterion.
chebi: The (<i>S</i>,<i>S</i>,<i>S</i>)-stereoisomer of  nicotianamine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nicotianamine is a metal-chelating molecule ubiquitous in higher plants. It is also used as a precursor for the synthesis of phytosiderophores which play a key role in iron uptake from the soil in graminaceous plants.  Biochemically, it is synthesized by the enzyme nicotianamine synthase, which uses three molecules of S-adenosylmethionine.
Compound: Ammothamnine
SMILES: O=C1N2[C@@H]([C@@H]3[C@H]4[N+]([O-])(CCC3)CCC[C@H]4C2)CCC1
InChIKey: XVPBINOPNYFXID-LHDUFFHYSA-N
Synonyms: Ammothamnine, Matrine oxide, CHEBI:2672, (7aS,13aR,13bR,13cS)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one 4-oxide, Sophoridine N-oxide, MFCD00210339, (1R,2R,9S,13R,17S)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one, Pachycarpidine, (+)-oxymatrine, (4(1)S,7aS,13aR,13bR)-10-oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine 4-oxide, 1212383-03-3, SMR000543093, Ammothamnine;, Oxymatrine CRS, Matrine N -oxide;, MLS001215101, MLS006011817, Oxymatrine (Matrine N-oxide), CHEMBL458337, orb1305067, orb3140819, SCHEMBL13394285, HMS2854E03, MSK40311, BBL030371, BDBM50597716, s2338, STK801916, AKOS004120031, AKOS022168212, AC-6063, CCG-267091, FO32704, NCGC00346596-01, NCGC00346596-02, AS-15173, NS00018296, F808052, Q15425294, (7aS,13aR,13bR,13cS)-4-Oxotetradecahydro-1H,10H-4lambda~5~-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, rel-(41S,7aS,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine 4-oxide, rel-(41S,7aS,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine4-oxide
Theoretical properties:
molecular_formula: C15H24N2O2
molecular_weight: 264.36 g/mol
exact_mass: 264.183778013 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 38.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ammothamnine is a tertiary amine oxide and an alkaloid.
chembl: OXYMATRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
Compound: 3574-23-0
SMILES: O=C(N)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIKey: JRIOKBXQMHEJOZ-QTBDOELSSA-N
Synonyms: 3574-23-0, glucuronamide, (D)-, RefChem:922296, (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanamide, EINECS 223-260-9, SCHEMBL1064233, SCHEMBL11470618, JRIOKBXQMHEJOZ-QTBDOELSSA-N, MFCD22125224, AKOS015913054, HY-W145597, AS-68423, SY234807, CS-0226023, NS00047092, D90731, (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexanamide
Theoretical properties:
molecular_formula: C6H11NO6
molecular_weight: 193.15 g/mol
exact_mass: 193.05863707 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 13
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: HD 4313 is a star with an orbiting exoplanetary companion in the constellation of Pisces. It has an apparent visual magnitude of 7.83, which is too faint to be reading visible to the unaided eye. The system is located at a distance of 446 light years based on parallax, and is drifting further away with a radial velocity of 14.5 km/s. This is a single star, which means it has no binary partners, at least in a range of projected separations from 6.85 to 191.78 AU. It hosts an extrasolar planet.
This is an aging G-type star with a mass of nearly twice the Sun, although different methods give mass estimates which differ as much as 0.5 M☉. It is a swollen star with 5.14 times the radius of the Sun, and has a cool effective temperature of 4,966±40 k. It is a G-type subgiant star which has exhausted the hydrogen at its core, and is cooling and expanding to become a red giant. It is around two billion years in age and is spinning with a projected rotational velocity of 1.9 km/s.
Compound: Trenbolone Enanthate
SMILES: O=C1C=C2C(=C3C=C[C@@]4([C@@H](OC(=O)CCCCCC)CC[C@H]4[C@@H]3CC2)C)CC1
InChIKey: HGSFRISGULOJBX-FVEXOFTDSA-N
Synonyms: Trenbolone Enanthate, 1629618-98-9, FF02TM6THR, Estra-4,9,11-trien-3-one, 17-((1-oxoheptyl)oxy)-, (17beta)-, RefChem:392616, (17beta)-17-((1-Oxoheptyl)oxy)estra-4,9,11-trien-3-one, UNII-FF02TM6THR, [(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate, Trenbolone Enantate, Trenbolone Enanthate (1mg/ml in Acetonitrile), (17ss)-17-[(1-Oxoheptyl)oxy]-estra-4,9,11-trien-3-one; Trenbolone Enanthate, SCHEMBL634216, DTXSID001046847, MSK14840, TRENBOLONE ENANTHATE [WHO-DD], AKOS040754240, FT177379, Trenbolone Enanthate (1 mg/ml in Acetonitrile), Trenbolone enanthate 100 microg/mL in Acetonitrile, Q27277951, ESTRA-4,9,11-TRIEN-3-ONE, 17-((1-OXOHEPTYL)OXY)-, (17.BETA.)-, (1S,3aS,3bS,11aS)-11a-Methyl-7-oxo-2,3,3a,3b,4,5,7,8,9,11a-decahydro-1H-cyclopenta[a]phenanthren-1-yl heptanoate
Theoretical properties:
molecular_formula: C25H34O3
molecular_weight: 382.5 g/mol
exact_mass: 382.25079494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Trenbolone enanthate is a synthetic and injected anabolic–androgenic steroid (AAS) and a derivative of nandrolone which was never marketed. It is the C17β enanthate ester and a long-acting prodrug of trenbolone. Trenbolone enanthate was never approved for medical or veterinary use but is used in scientific research and has been sold on the black market for use by bodybuilders and athletes under the name Trenabol.
Compound: O-1918
SMILES: O(c1c(c(OC)cc(c1)C)[C@@H]2C=C(CC[C@H]2C(=C)C)C)C
InChIKey: ICHJMVMWPKLUKT-JKSUJKDBSA-N
Synonyms: O-1918, 536697-79-7, O1918, 2DGR9Z5BT3, 1,3-Dimethoxy-5-methyl-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)benzene, Benzene, 1,3-dimethoxy-5-methyl-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-, 1,3-Dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]benzene, RefChem:167118, UNII-2DGR9Z5BT3, 1,3-dimethoxy-5-methyl-2-[(1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-benzene, 1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene, CHEMBL4303507, SCHEMBL20587697, CHEBI:92328, DTXSID10610371, GLXC-03234, HMS3268H18, HMS3413C08, HMS3649B04, HMS3677C08, Benzene,1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-, MFCD08062137, AKOS024457030, SDCCGSBI-0654278.P001, MS-32792, DB-215814, CS-0027667, O 1918, SR-01000946693, SR-01000946693-1, BRD-K18316707-001-01-9, BRD-K18316707-001-02-7, Q15409356, 1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]benzene, 2-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-1,3-dimethoxy-5-methyl-benzene, (1R,2R)-2',6'-Dimethoxy-4',5-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-1,1'-biphenyl
Theoretical properties:
molecular_formula: C19H26O2
molecular_weight: 286.4 g/mol
exact_mass: 286.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]benzene is a monoterpenoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: O-1918 is a synthetic compound related to cannabidiol, which is an antagonist at two former orphan receptors GPR18 and GPR55, that appear to be related to the cannabinoid receptors. O-1918 is used in the study of these receptors, which have been found to be targets for a number of endogenous and synthetic cannabinoid compounds, and are thought to be responsible for most of the non-CB1, non-CB2 mediated effects that have become evident in the course of cannabinoid research.
Subsequent research by using electrophysiological approach has shown that O-1918 is a potent BKCa channel inhibitor.
Compound: Mallotojaponin B
SMILES: O=C(c1c(O)c(c(OC)c(c1O)CC=C(C)C)Cc2c(OC)c(c(O)c(c2O)C(=O)C)C)C
InChIKey: WVPDRBVWCPPZIR-UHFFFAOYSA-N
Synonyms: Mallotojaponin B, DTXSID101336346, 1417701-55-3, RefChem:155428, DTXCID001766528, 1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone, CHEMBL2337124
Theoretical properties:
molecular_formula: C25H30O8
molecular_weight: 458.5 g/mol
exact_mass: 458.19406791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 8
heavy_atom_count: 33
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MALLOTOJAPONIN B is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mallotojaponin B is a dimeric phloroglucinol found in Mallotus oppositifolius.
The bioassay-guided fractionation of an ethanol extract of the leaves and inflorescence of M. oppositifolius collected in Madagascar led to the isolation of the two new bioactive dimeric phloroglucinols mallotojaponins B and C, together with mallotophenone. These compounds show antiproliferative and antiplasmodial activities.
Compound: Mallotophenone
SMILES: O=C(c1c(O)c(c(OC)c(c1O)C)Cc2c(OC)c(c(O)c(c2O)C(=O)C)C)C
InChIKey: JXSPGOIAWPYMGS-UHFFFAOYSA-N
Synonyms: Mallotophenone, 98569-63-2, CHEMBL504060, YV44LJT547, C10708, 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone, AC1L44JQ, CTK3I8167, Ethanone, 1,1'-(methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene))bis-, Ethanone, 1,1'-[methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]bis-, UNII-YV44LJT547, 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone, CHEBI:6657, SCHEMBL31237811, DTXSID70243720, BIS(3-ACETYL-2,4-DIHYDROXY-6-METHOXY-5-METHYLPHENYL)METHANE, 1-{3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl}ethan-1-one, Q15426202, 5-Methylene-bis-2,6-dihydroxy-3-methyl-4-methoxyacetophenone, 1,1'-(METHYLENEBIS(2,6-DIHYDROXY-4-METHOXY-5-METHYL-3,1-PHENYLENE))BIS(ETHANONE), 1,1'-[methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]bis-ethanone, 1,1'-[Methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]di(ethan-1-one)
Theoretical properties:
molecular_formula: C21H24O8
molecular_weight: 404.4 g/mol
exact_mass: 404.14711772 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mallotophenone is a diarylmethane.
chembl: MALLOTOPHENONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mallotophenone is a dimeric phloroglucinol found in Mallotus oppositifolius or in Mallotus japonicus.
The bioassay-guided fractionation of an ethanol extract of the leaves and inflorescence of M. oppositifolius collected in Madagascar led to the isolation of the two new bioactive dimeric phloroglucinols mallotophenone, together with mallotojaponins B and C. These compounds show antiproliferative and antiplasmodial activities.