JAZL/ChemGist-CHON huggingface dataset:
Compound: N6-Cyclopentyladenosine
SMILES: O1[C@@H](n2c3ncnc(c3nc2)NC4CCCC4)[C@H](O)[C@@H]([C@H]1CO)O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Synonyms: N6-Cyclopentyladenosine, 41552-82-3, N(6)-Cyclopentyladenosine, Cyclopentyladenosine, Adenosine, N-cyclopentyl-, 7LG47VG1ID, (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, DTXSID80961807, (2R,3R,4S,5R)-2-(6-(cyclopentylamino)purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, RefChem:927414, DTXCID701389624, n-cyclopentyladenosine, (2R,3R,4S,5R)-2-(6-(Cyclopentylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol, CHEMBL68738, MLS000028368, SMR000058639, n6-cyclopentyl-adenosine, CPA;UK-80882, N6-CyclopentylAdo, n-cyclopentyl-adenosine, Opera_ID_1056, UNII-7LG47VG1ID, GTPL380, MLS001077332, MLS002153196, SCHEMBL120481, N6-cyclopentyladenosine (CPA), N6-Cyclopentyladenosine, solid, cid_657378, orb1706935, BDBM25400, GLXC-07806, HMS2232M15, HMS3412D12, HMS3676D12, MFCD00036845, PDSP1_001069, PDSP2_001053, AKOS016009596, NC45738, (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, NCGC00023909-04, NCGC00023909-05, NCGC00023909-06, NCGC00023909-11, AC-27402, MS-25073, UK-80882, DB-371299, HY-103181, CS-0025188, Q6590371, BRD-K60150510-001-15-6, (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol, 3GU
Theoretical properties:
molecular_formula: C15H21N5O4
molecular_weight: 335.36 g/mol
exact_mass: 335.15935417 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >50.3 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
chembl: N6-CYCLOPENTYLADENOSINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N6-Cyclopentyladenosine (CPA) is a drug which acts as a selective adenosine A1 receptor agonist. It has mainly cardiovascular effects with only subtle alterations of behavior. CPA is widely used in scientific research into the adenosine receptors and has been used to derive a large family of derivatives.
Compound: NS00073684
SMILES: O=C1O[C@@H]([C@@H](C=CC(=O)NCC=CC(C)=C[C@H](CC(Cc2nc(C(N3C1=CCC3)=O)co2)=O)O)C)C(C)C
InChIKey: DAIKHDNSXMZDCU-XMERXJNXSA-N
Synonyms: NS00073684
Theoretical properties:
molecular_formula: C28H35N3O7
molecular_weight: 525.6 g/mol
exact_mass: 525.24750046 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 1
heavy_atom_count: 38
topological_polar_surface_area: 139 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrolide that is (together with pristinamycin IA) a component of pristinamycin, an oral streptogramin antibiotic produced by <em>Streptomyces pristinaespiralis</em>. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant <em>Staphylococcus aureus</em>.
Compound: 130465-45-1
SMILES: O1[C@H](c2ccccc2)Cc3c(O)c(O)ccc3[C@@H]1CN
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Synonyms: 130465-45-1, A-68930, DTXSID70926748, (1R,3S)-1-(Aminomethyl)-3,4-dihydro-3-phenyl-1H-2-benzopyran-5,6-diol, RefChem:1049457, DTXCID501355554, A68930, A-70108, 5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman, A 68930, A-70360, A70108, A70360, A 70108, A 70360, CHEMBL86931, B4NI77O5D4, 1-(Aminomethyl)-3,4-dihydro-5,6-dihydroxy-3-phenyl-1H-2-benzopyran, (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol, 1H-2-benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-phenyl-, (1R,3S)-, 1-Aminomethyl-3-phenyl-isochroman-5,6-diol, Tocris-1534, UNII-B4NI77O5D4, GTPL6077, orb1701372, SCHEMBL10380334, SCHEMBL31018017, CHEBI:103966, BDBM50007129, 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-phenyl-, (1R-cis), AKOS040747662, SDCCGSBI-0633808.P001, (1R,3S)-1-(AMINOMETHYL)-3-PHENYL-3,4-DIHYDRO-1H-2-BENZOPYRAN-5,6-DIOL, 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-phenyl-, (1R-cis)-, NCGC00025206-01, NCGC00025206-02, NCGC00025206-06, DA-50066, HY-120687, CS-0078711, Q4646881, (1R,3S)-1-Aminomethyl-3-phenyl-isochroman-5,6-diol, BRD-K33400588-003-01-2, (1R,3S)-1-(aminomethyl)-3-phenylisochroman-5,6-diol, (1r,3s)-1-(aminomethyl)-3,4-dihydro-5,6-dihydroxy-3-phenyl-1h-2-benzopyran
Theoretical properties:
molecular_formula: C16H17NO3
molecular_weight: 271.31 g/mol
exact_mass: 271.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 75.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol is a 2-benzopyran.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: A-68930 is a synthetic compound that acts as a selective dopamine receptor D1 agonist. It is orally active and has antidepressant and anorectic effects in animals, producing wakefulness and tachycardia, but without stimulant effects, instead producing sedation. The difference in effects between A-68930 and other D1 agonists such as SKF-82958 may be due to their differing effects on the related D5 receptor.
Compound: 7-OH-DPAT
SMILES: Oc1cc2c(CCC(C2)N(CCC)CCC)cc1
InChIKey: BLYMJBIZMIGWFK-UHFFFAOYSA-N
Synonyms: 7-OH-DPAT, 7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol, 7-Ohdpat, DP-7-AT, 7-Hydroxy-2-N,N-dipropylaminotetralin, 7-Hydroxy-N,N-di-n-propyl-2-aminotetralin, 2-Naphthalenol, 7-(dipropylamino)-5,6,7,8-tetrahydro-, N,N-Di-n-propyl-7-hydroxy-2-aminotetralin, RR7D75YDF4, 7-hydroxy-2-(di-n-propylamino)tetralin, RefChem:914319, 74938-11-7, [3H]7-OH-DPAT, 7-(Dipropylamino)-5,6,7,8-tetrahydro-2-naphthalenol, CHEMBL285755, 7-HYDROXY-N,N-DIPROPYL-2-AMINOTETRALIN, (+)-7-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol hydrobromide, R(+)-7-Hydroxy-DPAT hydrobromide, UNII-RR7D75YDF4, (+)7-OH-DPAT, [3H]-7-OH-DPAT, DTXSID00874864, Biomol-NT_000011, 7-Hydroxy-DPAT middot HBr, Lopac0_000616, GTPL950, SCHEMBL623950, (+/-)-7-hydroxy-2-(N,N-di-n-propylamino)tetralin, (7S)-7-(DIPROPYLAMINO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL, BPBio1_001143, GTPL3296, 7-OH-DPAT,(+), 7-OH-DPAT,(-), SCHEMBL29448457, CHEBI:111176, (+/-)-7-OH-DPAT, HDA73072, 7-hydroxy-2-(dipropylamino)tetralin, BDBM50020222, MFCD03792692, PDSP1_001643, PDSP2_001627, AKOS015913437, CCG-204705, SDCCGSBI-0050598.P002, NCGC00015494-04, NCGC00015494-05, NCGC00015494-06, NCGC00015494-11, NCGC00024742-02, NCGC00024742-03, 2-(DI-N-PROPYLAMINO)-7-HYDROXYTETRALIN, N,N-DIPROPYL-7-HYDROXY-2-AMINOTETRALIN, L000014, Q6593984, BRD-A18795974-001-01-2, BRD-A18795974-004-02-4, BRD-A18795974-004-07-3, 7-HYDROXY-2-(DI-N-PROPYLAMINO)TETRALIN, (+/-)-, (+/-)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol, (R,S) 7-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-2-ol, 2-Naphthalenol,7-(dipropylamino)-5,6,7,8-tetrahydro-,(S), 7-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-2-ol (DP-7-ADTN)
Theoretical properties:
molecular_formula: C16H25NO
molecular_weight: 247.38 g/mol
exact_mass: 247.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol is a member of tetralins.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 7-OH-DPAT is a synthetic compound that acts as a dopamine receptor agonist with reasonable selectivity for the D3 receptor subtype, and low affinity for serotonin receptors, unlike its structural isomer 8-OH-DPAT. 7-OH-DPAT is self-administered in several animal models, and is used to study its addiction effects to cocaine.
Compound: dinapsoline
SMILES: Oc1c(O)ccc2c1Cc3cccc4c3[C@H]2CNC4
InChIKey: ZQTSNGJHMUKLOM-ZDUSSCGKSA-N
Synonyms: dinapsoline, GZ9XC6C5P9, DTXSID50431229, RefChem:134430, DTXCID10382061, 8,9-dihydroxy-2,3,7,11b-tetrahydro-1H-napth(1,2,3-de)isoquinoline, 221032-27-5, 458563-40-1, (-)-(R)-Dinapsoline, UNII-GZ9XC6C5P9, CHEMBL124561, (S)-2,3,7,11b-Tetrahydro-1H-dibenzo[de,h]isoquinoline-8,9-diol, 679433-68-2, 8,9-Dihydroxy-2,3,7,11b-tetrahydro-1H-naph(1,2,3-de)isoquinoline, 1H-Dibenz(de,H)isoquinoline-8,9-diol, 2,3,7,11b-tetrahydro-, (11bR)-, (1S)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol, (+)-dinapsoline, Dinapsoline, (+/-), 2,3,7,11b-Tetrahydro-1H-dibenzo[de,h]isoquinoline-8,9-diol, Dinapsoline, (R)(+), SCHEMBL16938669, SCHEMBL29383346, ZQTSNGJHMUKLOM-ZDUSSCGKSA-N, GLXC-20431, BDBM50117181, Q5277944, (11bS)-2,3,7,11b-Tetrahydro-1H-dibenzo[de,h]isoquinoline-8,9-diol
Theoretical properties:
molecular_formula: C16H15NO2
molecular_weight: 253.29 g/mol
exact_mass: 253.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 52.5 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: Dinapsoline is a drug developed for the treatment of Parkinson's disease, that acts as a selective full agonist at the dopamine D1 receptor.
Compound: Dinoxyline
SMILES: O1c2c(O)c(O)ccc2C3CNCc4c3c1ccc4
InChIKey: QOHSTVKJXZTEOL-UHFFFAOYSA-N
Synonyms: Dinoxyline, 9T7B8CV47A, 757176-96-8, 1,2,3,11b-Tetrahydro(1)benzopyrano(4,3,2-de)isoquinoline-8,9-diol, (1)Benzopyrano(4,3,2-de)isoquinoline-8,9-diol, 1,2,3,11b-tetrahydro-, RefChem:134494, UNII-9T7B8CV47A, orb2802114, SCHEMBL6345215, SCHEMBL29383649, DTXSID801028590, L021539, Q5278708, 1,2,3,11b-Tetrahydrochromeno[4,3,2-de]isoquinoline-8,9-diol
Theoretical properties:
molecular_formula: C15H13NO3
molecular_weight: 255.27 g/mol
exact_mass: 255.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dinoxyline is a synthetic compound developed for scientific research, which acts as a potent full agonist at all five dopamine receptor subtypes.
Compound: Doxanthrine
SMILES: O1c2c(cc(O)c(c2)O)[C@H]3c4c(cccc4)CN[C@@H]3C1
InChIKey: QDUNOUQOKOYLCH-MLGOLLRUSA-N
Synonyms: Doxanthrine, CHEMBL387250, (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol, SCHEMBL7943399, DTXSID401028617, BDBM50200353, Q5303684, (6aR,12bS)-(+)-2,3-dihydroxy-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline
Theoretical properties:
molecular_formula: C16H15NO3
molecular_weight: 269.29 g/mol
exact_mass: 269.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 61.7 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: Doxanthrine is a synthetic compound which is a potent and selective full agonist for the dopamine D1 receptor. Doxanthrine has been shown to be orally active in producing contralateral rotation in the 6-hydroxydopamine rat model of Parkinson's disease.
Compound: 1484-85-1
SMILES: O1c2c(ccc(c2)CCN)OC1
InChIKey: RRIRDPSOCUCGBV-UHFFFAOYSA-N
Synonyms: 1484-85-1, 3,4-Methylenedioxyphenethylamine, 1,3-benzodioxole-5-ethanamine, DTXSID00163982, RefChem:91262, DTXCID5086473, 216-060-8, HOMOPIPERONYLAMINE, 2-(1,3-benzodioxol-5-yl)ethanamine, Methylenedioxyphenethylamine, 3,4-(Methylenedioxyphenyl)ethylamine, MFCD00060509, 2-(Benzo[d][1,3]dioxol-5-yl)ethanamine, CHEMBL420095, F2J2U8J2G5, 2-Benzo[1,3]dioxol-5-yl-ethylamine, Methylenedioxyphenylethylamine, Benzo-1,3-dioxole-5-ethylamine, EINECS 216-060-8, BRN 0383838, Homopiperonylamin, Phenethylamine, 3,4-methylenedioxy-, Dopamine Impurity 6, MDPEA, Phenethylamine, 3,4-(methylenedioxy)-, Dopamine Impurity 28, 2-(3,4-Methylenedioxyphenyl)ethylamine, 2-(1,3-dioxaindan-5-yl)ethan-1-amine, 2-(2H-1,3-benzodioxol-5-yl)ethan-1-amine, UNII-F2J2U8J2G5, Oprea1_155021, Oprea1_605403, 3,4-MDPEA, 5-19-08-00407 (Beilstein Handbook Reference), 5-(2-Aminoethyl)benzodioxole, homopiperonylamine, AldrichCPR, SCHEMBL632475, orb3029545, SCHEMBL5807082, SCHEMBL29633110, PDK0074, 3,4-methylenedioxyphenylethylamine, HMS1746C21, BDBM50240696, EBC-03337, AKOS001123700, CS-W021803, FM25835, 2-(1,3-benzodioxol-5-yl)-ethyl-amine, AC-23629, AS-10919, SY014346, 3,4-(METHYLENEDIOXY)PHENETHYLAMINE, EN300-13795, 5-(2-Aminoethyl)-1,3-benzodioxole hydrochloride, 3,4-(METHYLENEDIOXY)-.BETA.-PHENETHYLAMINE, Q6823987, Phenethylamine, 3,4-(methylenedioxy)-, hydrochloride, Z94601334, 2-[3,4-(Methylenedioxy)phenyl]ethylamine(Discontinued,See C4X-190828)
Theoretical properties:
molecular_formula: C9H11NO2
molecular_weight: 165.19 g/mol
exact_mass: 165.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 44.5 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: Learning Object Metadata is a data model, usually encoded in XML, used to describe a learning object and similar digital resources used to support learning. The purpose of learning object metadata is to support the reusability of learning objects, to aid discoverability, and to facilitate their interoperability, usually in the context of online learning management systems (LMS).
The IEEE 1484.12.1-2020 – Standard for Learning Object Metadata is the latest revision of an internationally recognised open standard (published by the Institute of Electrical and Electronics Engineers Standards Association, New York) under the LTSC sponsorship for the description of “learning objects". Relevant attributes of learning objects to be described include: type of object; author; owner; terms of distribution; format; and pedagogical attributes, such as teaching or interaction style.
Compound: Homarylamine
SMILES: O1c2c(ccc(c2)CCNC)OC1
InChIKey: OPJOMVMFYOUDPK-UHFFFAOYSA-N
Synonyms: Homarylamine, 451-77-4, Homarilamina, Homarylamine [INN], Homarylaminum, Mdmpea, N-methylhomopiperonylamine, Homarylaminum [INN-Latin], Homarilamina [INN-Spanish], Mk-71, 6FJ4B5B368, [2-(1,3-dioxaindan-5-yl)ethyl](methyl)amine, N-Methyl-1,3-benzodioxol-5-ethylamin, N-Methyl-3,4-methylenedioxyphenethylamine, HOMARYLAMINE [NFLIS-DRUG], DTXSID90196385, Homarylaminum (INN-Latin), Homarilamina (INN-Spanish), HOMARYLAMINE (NFLIS-DRUG), (2-(1,3-dioxaindan-5-yl)ethyl)(methyl)amine, RefChem:788446, DTXCID00118876, 973-580-4, 5-[2-(Methylamino)ethyl]-1,3-benzodioxole, 2-(1,3-benzodioxol-5-yl)-N-methylethanamine, [2-(2H-1,3-benzodioxol-5-yl)ethyl](methyl)amine, MFCD00868863, UNII-6FJ4B5B368, 1,3-Benzodioxole-5-ethanamine, N-methyl-, N-Methylhomopiperonylamin, SCHEMBL1237889, CHEMBL2104353, SCHEMBL29412731, CHEBI:134816, OPJOMVMFYOUDPK-UHFFFAOYSA-N, AAA45177, AC6162, AKOS006240982, EBC-332116, SY026811, DB-229290, CS-0452617, NS00067972, 2-(1,3-benzodioxol-5-yl)-N-methyl-ethanamine, EN300-386288, Q6823985, 2-(2H-1,3-Benzodioxol-5-yl)-N-methylethan-1-amine, 2-(Benzo[d][1,3]dioxol-5-yl)-N-methylethan-1-amine, F1911-1816
Theoretical properties:
molecular_formula: C10H13NO2
molecular_weight: 179.22 g/mol
exact_mass: 179.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Homarylamine is a member of benzodioxoles.
chembl: HOMARYLAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Homarylamine (INNTooltip International Nonproprietary Name), also known as 3,4-methylenedioxy-N-methylphenethylamine (MDMPEA) or as METHYL-H, is a chemical compound of the phenethylamine and methylenedioxyphenethylamine (MDxx) family. It is the N-methyl derivative of homopiperonylamine (methylenedioxyphenethylamine; MDPEA; H). The drug was patented by Merck & Co. in 1956 and studied as an antitussive (cough suppressant) in 1961. It is a schedule I drug in the United States as a positional isomer of 3,4-methylenedioxyamphetamine (MDA).
Compound: digallate
SMILES: O=C(Oc1c(O)c(O)cc(c1)C(=O)[O-])c2cc(O)c(O)c(c2)O
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-M
Synonyms: digallate, 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate, CHEBI:17866, Q27102674
Theoretical properties:
molecular_formula: C14H9O9-
molecular_weight: 321.21 g/mol
exact_mass: 321.02465686 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 168 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Digallate is a trihydroxybenzoate. It is a conjugate base of a digallic acid.
wikipedia: Digallate may refer to:

a salt of digallic acid
a molecule containing two gallic acid moieties, like Theaflavin digallate
Compound: Digallic acid
SMILES: O=C(Oc1c(O)c(O)cc(c1)C(=O)O)c2cc(O)c(O)c(c2)O
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Synonyms: Digallic acid, 536-08-3, m-Digallic acid, m-Galloylgallic acid, Gallic acid 3-monogallate, 3,4-Dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoic acid, DTXSID50871747, 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid, 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid, NSC-59263, gallic acid 5,6-dihydroxy-3-carboxyphenyl ester, 404KO0584X, 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid, CHEBI:30814, RefChem:133616, DTXCID60819377, 208-624-7, Gallic acid, 3-gallate, CHEMBL366356, NSC59263, 5,6-Dihydroxy-3-carboxyphenyl ester of gallic acid, 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoic acid, Benzoic acid, 3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)-, m-Galloyl gallic acid, 3-Galloyl gallic acid, NSC 59263, Digallussaure, Benzoic acid, 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]-, UNII-404KO0584X, COVFEVWNJUOYRL-UHFFFAOYSA-N, C14H10O9, EINECS 208-624-7, BRN 2177723, 3-galloyloxy-4,5-dihydroxy-benzoic acid, DIGALLIC ACID, M-, DIGALLIC ACID, META, DIGALLIC ACID [MI], NCIOpen2_007819, SCHEMBL39415, 3-10-00-02086 (Beilstein Handbook Reference), orb1697437, SCHEMBL29836990, BDBM50056937, MFCD00068961, AKOS040751568, DISCONTINUED. Please see D445080, 4,5-DIHYDROXYBENZOIC ACID MONOGALLATE, CS-0066290, NS00043027, ST50985282, C01572, G91394, Q4140499, Benzoic acid,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]-, 4,5-dihydroxy-3-(3,4,5-trihydroxyphenylcarbonyloxy)benzoic acid
Theoretical properties:
molecular_formula: C14H10O9
molecular_weight: 322.22 g/mol
exact_mass: 322.03248189 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 165 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Digallic acid is a benzoate ester and a gallate ester. It is functionally related to a gallic acid. It is a conjugate acid of a digallate.
chembl: DIGALLIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Digallic acid is a polyphenolic compound found in Pistacia lentiscus. Digallic acid is also present in the molecule of tannic acid. Digalloyl esters involve either -meta, or -para depside bonds.
Tannase is an enzyme that uses digallate to produce gallic acid. This enzyme can also be used to produce digallic acid from gallotannins.
Compound: 2-Oxiranone
SMILES: O=C1OC1
InChIKey: HZSIFDFXFAXICF-UHFFFAOYSA-N
Synonyms: 2-Oxiranone, 42879-41-4, DTXSID30332189, RefChem:1064031, DTXCID30283283, Oxiran-2-one, Acetolactone, Oxymethylenketon, 2-aOxiranone, SCHEMBL37684, SCHEMBL1323076, Q416613
Theoretical properties:
molecular_formula: C2H2O2
molecular_weight: 58.04 g/mol
exact_mass: 58.005479302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 29.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: In organic chemistry, α‑lactone refers to a functional group, the smallest possible lactone.  It is a family of unstable, three-membered heterocycles, containing an epoxide ring fused with a carbonyl group.  

The parent, acetolactone (α-acetolactone), is an organic compound with formula C2H2O2, and has not been isolated in bulk. The compound was first described in 1997 as a transient species in mass spectrometry experiments.  
Generally, α‑lactones are produced by the cryogenic, photochemical decarboxylation of peroxymalonic anhydrides.  Even at 77 K, the products rapidly polymerize or decarbonylate to ketones or aldehydes.    
An exception is bis(trifluoromethyl)acetolactone ((CF3)2C2O2), stabilized by its two trifluoromethyl groups.  That compound has a half-life of 8 hours at 25 °C. 
Α-Thiolactones can be produced via oxygen transfer from a nitrone to a thioketene.
Compound: Oxirene
SMILES: O1C=C1
InChIKey: BJEYNNFDAPPGST-UHFFFAOYSA-N
Synonyms: Oxirene, 157-18-6, CHEBI:30973, DTXSID20166177, RefChem:168950, DTXCID6088668, Oxene, SCHEMBL56545, SCHEMBL605705, DB-231608, Q964273
Theoretical properties:
molecular_formula: C2H2O
molecular_weight: 42.04 g/mol
exact_mass: 42.010564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxirene is a mancude organic heteromonocyclic parent, an oxacycle and a monocyclic heteroarene.
wikipedia: Oxirene is a heterocyclic chemical compound which contains an unsaturated three-membered ring containing two carbon atoms and one oxygen atom. The molecule was synthesized in low temperature ices and detected upon sublimation by isomer selective photoionization reflectron time-of-flight mass spectrometry. 
Quantum chemical computational techniques found the configuration to be extremely strained and proposed an antiaromatic 4π electron system, as such oxirene is expected to be very high energy.  
Experimental indications exist that substituted oxirenes (as intermediates or transition states) may be involved in carbonylcarbene rearrangements observed in the Wolff rearrangement. Computational evidence also point to the intermediacy of oxirenes in the ozonolysis of alkynes.