JAZL/ChemGist-CHON huggingface dataset:
Compound: 26539-01-5
SMILES: O=C(O)CCc1cc(O)cc(c1)O
InChIKey: ITPFIKQWNDGDLG-UHFFFAOYSA-N
Synonyms: 26539-01-5, 3,5-Dihydroxyphenylpropionic acid, 3-(3,5-DIHYDROXYPHENYL)-1-PROPANOIC ACID, 7YU8R3VQ5R, 3,5-Dihydroxybenzenepropanoic acid, 3,5-Dihydroxyphenylpropionoic acid, DTXSID90181110, RefChem:910943, DTXCID00103601, 3-(3,5-dihydroxyphenyl)propanoic acid, 3,5-Dihydroxyhydrocinnamic acid, benzenepropanoic acid, 3,5-dihydroxy-, 3-(3,5-Dihydroxyphenyl)propionic acid, MFCD12923243, (8CI) 3,5-Dihydroxyhydrocinnamic Acid; 3,5-Dihydroxybenzenepropanoic Acid; 3,5-Dihydroxyhydrocinnamic Acid;, Benzenepropanoic acid,3,5-dihydroxy-, UNII-7YU8R3VQ5R, 3,5-Dihydroxyphenylpropanoate, SCHEMBL490382, CHEBI:189725, 3-(3,5-dihydroxyphenyl)propanoicacid, AKOS030240034, FD55800, SY266809, HYDROCINNAMIC ACID, 3,5-DIHYDROXY-, NS00077122, C22602, 3,5-Dihydroxyhydrocinnamic acid, analytical standard, Q15410158, 35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid
Theoretical properties:
molecular_formula: C9H10O4
molecular_weight: 182.17 g/mol
exact_mass: 182.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-(3,5-dihydroxyphenyl)propionic acid is a member of benzenes and a monocarboxylic acid.
wikipedia: 3,5-Dihydroxyphenylpropionoic acid is a metabolite of alkylresorcinols, first identified in human urine and can be quantified in urine and plasma, and may be an alternative, equivalent biomarker of whole grain wheat intake.
Compound: Taxa-4,11-diene
SMILES: C12=C(CC[C@H](C1(C)C)C[C@@H]3C(=CCC[C@]3(CC2)C)C)C
InChIKey: FRJSECSOXKQMOD-HQRMLTQVSA-N
Synonyms: Taxa-4,11-diene, (+)-Taxadiene, 163594-75-0, (1S,3S,8S)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-4,11-diene, CHEBI:30037, (1S,3S,8S)-4,8,12,15,15-pentamethyltricyclo(9.3.1.03,8)pentadeca-4,11-diene, RefChem:1049007, Taxadiene, Taxa-4(5),11(12)-diene, Taxa-4(5),11,(12)-diene, CHEMBL4467915, (+)-Taxa-4(5),11(12)-diene, Paclitaxel Impurity N3, SCHEMBL532512, 4(20),11(12)-taxadiene, DTXSID40167621, BDBM50531379, LMPR0104390002, Q13553995, 6,10-Methanobenzocyclodecene, 1,2,4a,5,6,7,8,11,12,12a-decahydro-4,9,12a,13,13-pentamethyl-, (4aS,6S,12aS)-
Theoretical properties:
molecular_formula: C20H32
molecular_weight: 272.5 g/mol
exact_mass: 272.250401021 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Taxa-4,11-diene is a diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It derives from a hydride of a taxane.
chebi: A diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: In enzymology, a taxadiene 5alpha-hydroxylase (EC 1.14.99.37) is an enzyme that catalyzes the chemical reaction

taxa-4,11-diene + AH2 + O2 
  
    
      
        ⇌
      
    
    {\displaystyle \rightleftharpoons }
  
 taxa-4(20),11-dien-5alpha-ol + A + H2O
The 3 substrates of this enzyme are taxa-4,11-diene, an electron acceptor AH2, and O2, whereas its 3 products are taxa-4(20),11-dien-5alpha-ol, the reduction product A, and H2O.
This enzyme belongs to the family of oxidoreductases, specifically those acting on paired donors, with O2 as oxidant and incorporation or reduction of oxygen. The oxygen incorporated need not be derive from O miscellaneous.  The systematic name of this enzyme class is taxa-4,11-diene,hydrogen-donor:oxygen oxidoreductase (5alpha-hydroxylating). This enzyme participates in diterpenoid biosynthesis.
Compound: Hypolaetin
SMILES: O=c1c2c(oc(c1)-c3cc(O)c(O)cc3)c(O)c(O)cc2O
InChIKey: ASOIXDIITRKTOX-UHFFFAOYSA-N
Synonyms: Hypolaetin, 8-Hydroxyluteolin, 27696-41-9, Isoorientingic, P9TM8PY56J, 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one, 3',4',5,7,8-Pentahydroxyflavone, Flavone, 3',4',5,7,8-pentahydroxy-, CHEBI:5837, 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one, DTXSID70415167, RefChem:147449, DTXCID60366018, UNII-P9TM8PY56J, orb2802065, SCHEMBL7743466, CHEMBL1829395, SCHEMBL29435843, SCHEMBL29929121, SCHEMBL29929136, LMPK12111397, Q15411029, 2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxy-4H-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C15H10O7
molecular_weight: 302.23 g/mol
exact_mass: 302.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hypolaetin is a pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has a role as an antioxidant and a plant metabolite. It is functionally related to a luteolin.
chebi: A pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8.
chembl: HYPOLAETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hypolaetin is a flavone. It is the aglycone of hypolaetin 8-glucuronide, a compound found in the liverwort Marchantia berteroana. Hypolaetin 8-glucoside can be found in Sideritis leucantha.
Compound: Pratol
SMILES: O=c1c2c(oc(c1)-c3ccc(OC)cc3)cc(O)cc2
InChIKey: SQVXWIUVAILQRH-UHFFFAOYSA-N
Synonyms: Pratol, 487-24-1, 7-hydroxy-2-(4-methoxyphenyl)chromen-4-one, KU5R959MO7, NSC-123414, DTXSID20197587, RefChem:1096581, DTXCID80120078, 207-653-2, 7-Hydroxy-4'-methoxyflavone, 7-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one, C.I. 75570, 4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-methoxyphenyl)-, Flavone, 7-hydroxy-4'-methoxy-, MFCD00016937, 487-17-2, 4'-methoxy-7-hydroxyflavone, 7-Hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, MLS002707301, NSC123414, 7-Hydroxy-4-methoxyflavone, EINECS 207-653-2, NSC 123414, BRN 0237239, UNII-KU5R959MO7, 7-Hydroxy-2-(4-methoxyphenyl)-4-benzopyrone, 4hl5, 7-Hydroxy-flavone, 5h, Oprea1_854602, CHEMBL16751, SCHEMBL534596, orb1297126, SCHEMBL30120666, BDBM85573, HY-N8719, TNP00065, EBC-03808, AKOS004110700, CCG-208438, FP67654, FS-6829, NCGC00017200-01, NCGC00017200-02, NCGC00017200-03, NCGC00142412-01, NCGC00142412-02, SMR001488172, ST055366, CS-0148969, NS00021172, EN300-179336, G87215, AN-829/40761415, SR-05000002252, 7-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one #, SR-05000002252-2, BRD-K35651673-001-05-9, Q15424797, Z1846974262, 15W
Theoretical properties:
molecular_formula: C16H12O4
molecular_weight: 268.26 g/mol
exact_mass: 268.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 55.8 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: Pratol is a flavonoid,  4′-O-methylated 4′,7-dihydroxyflavone. It can be found in Trifolium pratense.
Compound: 7,4'-Dihydroxyflavone
SMILES: O=c1c2c(oc(c1)-c3ccc(O)cc3)cc(O)cc2
InChIKey: LCAWNFIFMLXZPQ-UHFFFAOYSA-N
Synonyms: 7,4'-Dihydroxyflavone, 4',7-Dihydroxyflavone, 2196-14-7, 7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-, FLAVONE, 4',7-DIHYDROXY-, 53ZZF57X0U, CHEBI:29503, DTXSID50176365, RefChem:25870, DTXCID9098856, 7,4'-DHF, 805-431-5, 7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, KUMATAKENIN B, MFCD00017694, CHEMBL294878, 4'-dihydroxyflavone, BRN 0224356, 7, 4'-Dihydroxyflavone, 7,4''-Dihydroxyflavone, Spectrum4_001280, 7,4'-di-hydroxylflavone, C12123, UNII-53ZZF57X0U, KBioGR_001900, SCHEMBL157723, SPECTRUM1500721, 7-4'-DIHYDROXYFLAVONE, orb1297492, SCHEMBL31167385, 7,4'-DIHYDROXYL FLAVONE, DIHYDROXYFLAVONE, 4',7-, HY-N2609, BDBM50077323, LMPK12110035, AKOS016012973, CCG-231475, EBC-470089, FD67740, MB00287, NCGC00096029-01, NCGC00096029-02, MS-23576, PD001614, ST081389, DB-045734, CS-0023012, D85187, AN-308/21259004, SR-05000002501, 7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one #, SR-05000002501-1, BRD-K50384076-001-01-9, Q15410218, 7-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
Theoretical properties:
molecular_formula: C15H10O4
molecular_weight: 254.24 g/mol
exact_mass: 254.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4',7-dihydroxyflavone is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a metabolite.
chebi: A dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4′,7-Dihydroxyflavone is a flavone. It is found in Medicago truncatula in relation with the root nodulation symbiont Sinorhizobium meliloti or in seeds of Sophora viciifolia.
Like many other flavonoids, 4′,7-dihydroxyflavone has been found to possess activity at opioid receptors in vitro. Specifically, it acts as an antagonist of the μ-opioid receptor and, with lower affinity, of the κ- and δ-opioid receptors.
Compound: Norartocarpetin
SMILES: O=c1c2c(oc(c1)-c3c(O)cc(O)cc3)cc(O)cc2O
InChIKey: ZSYPIPFQOQGYHH-UHFFFAOYSA-N
Synonyms: Norartocarpetin, 520-30-9, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, L2Y5RSY4BM, 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-, DTXSID00199963, RefChem:1092571, DTXCID60122454, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, CHEMBL463145, 2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-1-benzopyran-4-one, Norartocarpetin, 5, UNII-L2Y5RSY4BM, orb1744655, SCHEMBL1546435, SCHEMBL29435851, 5,7,2',4'-tetrahydroxyflavone, 2',4',5,7-Tetrahydroxyflavone, CHEBI:174716, BDBM50269559, HY-N10503, LMPK12110941, AKOS015906501, MS-24075, CS-0608332, H38402, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one, Q15425765, 2-(2,4-BIS(OXIDANYL)PHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI
Theoretical properties:
molecular_formula: C15H10O6
molecular_weight: 286.24 g/mol
exact_mass: 286.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 332 - 335 °C
Descriptions:
pubchem: Norartocarpetin is a member of flavones.
chembl: NORARTOCARPETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Norartocarpetin is a flavone. It is found in Artocarpus dadah.
Compound: Norwogonin
SMILES: O=c1c2c(oc(c1)-c3ccccc3)c(O)c(O)cc2O
InChIKey: ZFKKRRMUPBBYRS-UHFFFAOYSA-N
Synonyms: Norwogonin, 5,7,8-Trihydroxyflavone, 4443-09-8, 5,7,8-trihydroxy-2-phenylchromen-4-one, FLAVONE, 5,7,8-TRIHYDROXY-, 70U0WT21IB, NSC-128304, 2-Phenyl-5,7,8-trihydroxy-4H-1-benzopyran-4-one, CHEBI:7642, DTXSID20196171, nor-wogonin, RefChem:166733, DTXCID30118662, 5,7,8-hydroxyflavone, 5,7,8-Trihydroxy-2-phenyl-4H-chromen-4-one, MFCD00016946, NSC128304, 5,7,8-trihydroxy-2-phenyl-chromen-4-one, 5,7,8-TRIHYDROXY-2-PHENYL-4H-1-BENZOPYRAN-4-ONE, NSC 128304, BRN 0272168, 5,7,8-trihydroxy flavone, UNII-70U0WT21IB, SCHEMBL760431, 4H-1-Benzopyran-4-one, 2-phenyl-5,7,8-trihydroxy-, CHEMBL485250, orb1299124, SCHEMBL30485998, HY-N2562, TRIHYDROXYFLAVONE, 5,7,8-, LMPK12111329, AKOS027381297, EBC-616551, FT65533, AC-34633, MS-23814, CS-0022894, NS00094649, ST50309217, E80692, Q15425306, NCGC00385188-01!5,7,8-trihydroxy-2-phenylchromen-4-one
Theoretical properties:
molecular_formula: C15H10O5
molecular_weight: 270.24 g/mol
exact_mass: 270.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norwogonin is a trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8. It has a role as an antioxidant and a metabolite.
chebi: A trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8.
chembl: NORWOGONIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Norwogonin, also known as 5,7,8-trihydroxyflavone (5,7,8-THF), is a flavone, a naturally occurring flavonoid-like chemical compound which is found in Scutellaria baicalensis (Baikal skullcap). It has been found to act as an agonist of the TrkB, the main signaling receptor of brain-derived neurotrophic factor (BDNF), and appears to possess roughly the same activity in this regard to that of the closely related but more well-known tropoflavin (7,8-DHF).
SMILES: O=C(O)C1(CC2=C(C3(O)CCC3(CC2C1)C)C)C
InChIKey: PQUVTIVCCBHWFH-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C15H22O3
molecular_weight: 250.33 g/mol
exact_mass: 250.15689456 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1-(Benzofuran-5-yl)-N-ethylpropan-2-amine
SMILES: o1c2c(cc(CC(NCC)C)cc2)cc1
InChIKey: ZBZDDOARNPAMSP-UHFFFAOYSA-N
Synonyms: 1-(Benzofuran-5-yl)-N-ethylpropan-2-amine, 5-Eapb, 889D8VM2SL, 1445566-01-7, 5-Benzofuranethanamine, N-ethyl-alpha-methyl-, RefChem:1091767, N-Ethyl-alpha-methyl-5-benzofuranethanamine, 1-(1-benzofuran-5-yl)-N-ethylpropan-2-amine, UNII-889D8VM2SL, SCHEMBL27197709, SCHEMBL30457902, 5-(2-ethylaminopropyl) benzofuran, DTXSID701010104, 5-(2-ETHYLAMINOPROPYL)BENZOFURANE, PD047170, NS00017373, 6-EAPB (N-ethyl (6-(2-aminopropyl)benzofuran)), 5-BENZOFURANETHANAMINE, N-ETHYL-.ALPHA.-METHYL-
Theoretical properties:
molecular_formula: C13H17NO
molecular_weight: 203.28 g/mol
exact_mass: 203.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 25.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-EAPB, also known as 5-(2-(ethylamino)propyl)benzofuran, is a potentially entactogenic amphetamine and benzofuran which is structurally related to 5-MAPB and 5-APB. It might be predicted to show similar effects to these drugs in humans, but the pharmacology of 5-EAPB remains unstudied as of 2020.
5-EAPB is similar in structure to compounds such as 5-APB which are claimed to be agonists of the 5-HT2C receptor as well as a triple monoamine reuptake inhibitor, however 5-EAPB is not listed as an example in this patent, and it is not yet established to what extent the activity of 5-EAPB resembles that of 5-APB.
Compound: 76719-55-6
SMILES: O=C1C(=O)C1=O
InChIKey: RONYDRNIQQTADL-UHFFFAOYSA-N
Synonyms: 76719-55-6, 1,2,3-Cyclopropanetrione, RefChem:1051970, Cyclopropanetrione, Cyclopropane-1,2,3-trione, carbonyl glyoxal, SCHEMBL12433525, DTXSID50729390, Q526742
Theoretical properties:
molecular_formula: C3O3
molecular_weight: 84.03 g/mol
exact_mass: 83.984743858 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclopropanetrione or trioxocyclopropane is a little-known oxide of carbon with formula C3O3.  It consists of a ring of three carbon atoms each attached to an oxygen atom with a double bond.  Alternately, it can be thought as a trimer of carbon monoxide. This compound is predicted to be thermodynamically unstable, dissociating to carbon monoxide, and has not been produced in bulk.  However, C3O3 molecules, provisionally assigned to either cyclopropanetrione or its open-chain analog •(CO)3•, have been detected using mass spectrometry.
It is the neutral equivalent of the deltate anion C3O32−, known since 1975.  An equivalent hydrate  hexahydroxycyclopropane or cyclopropane-1,1,2,2,3,3-hexol, (-C(OH)2-)3 also exists.  This contains geminal hydroxy groups.
Compound: Ipidacrine
SMILES: n1c2c(c(N)c3c1CCC3)CCCC2
InChIKey: YLUSMKAJIQOXPV-UHFFFAOYSA-N
Synonyms: Ipidacrine, 62732-44-9, CV71VTP0VN, ipidacrina, 1H,2H,3H,5H,6H,7H,8H-CYCLOPENTA[B]QUINOLIN-9-AMINE, DTXSID7048299, 1H,2H,3H,5H,6H,7H,8H-cyclopenta(b)quinolin-9-amine, ipidacrinum, RefChem:1087421, DTXCID2028274, N06DA05, 2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-ylamine, Ipidacrine [INN], MFCD00618424, 1H-Cyclopenta(b)quinolin-9-amine, 2,3,5,6,7,8-hexahydro-, CHEMBL130880, 2,3,5,6,7,8-Hexahydro-1H-cyclopenta(b)quinolin-9-amine, 1H-Cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-hexahydro-, monohydrochloride- [CAS], F6170-0039, 1H-CYCLOPENTA[B]QUINOLIN-9-AMINE, 2,3,5,6,7,8-HEXAHYDRO-, 1H-cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-hexahydro-, hydrate, SMR000449322, UNII-CV71VTP0VN, BRN 0475930, 1,2,3,5,6,7,8-heptahydrocyclopenta[2,1-b]quinoline-9-ylamine, 1H-Cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-hexahydro-; 2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-amine; Ipidacrine; Neuromidine, CPD000449322, IPIDACRINE [MI], IPIDACRINE [MART.], IPIDACRINE [WHO-DD], Oprea1_177774, Oprea1_388798, SCHEMBL28251, CBDivE_008152, MLS000758231, MLS001423960, orb1299409, SCHEMBL29382648, CHEBI:125612, HMS1685B19, HMS2051C11, HMS2232L05, HMS3393C11, SMSSF-0065945, ALBB-025742, BBL003609, BDBM50279987, EBC-06342, SBB002482, STK520619, AKOS000663960, CCG-100784, DB13668, HY-W027553, MB01346, NC00034, AS-37850, ST095480, SY173627, DB-073181, CS-0071577, NS00126964, EN300-40535, VU0254176-6, AG-205/12759828, F040422, BRD-K66896231-001-06-5, BRD-K66896231-001-08-1, Q15409425, Z56766574, 9-Amino-2,3,5,6,7,8-hexahydro-1H-cyclopent[b]quinoline, 1H-Cyclopenta(b)quinoline, 2,3,5,6,7,8-hexahydro-9-amino-, 9-amino-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]-quinoline, 2-azatricyclo[7.4.0.0(3),]trideca-1,3(7),8-trien-8-ylamine
Theoretical properties:
molecular_formula: C12H16N2
molecular_weight: 188.27 g/mol
exact_mass: 188.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 38.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine is an aminoquinoline.
chembl: IPIDACRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ipidacrine (Neiromidin) is a drug first synthesized by the National Research Center for Biologically Active Compounds in the Russian Federation. This compound is a modification of the older drug tacrine (Cognex).
Ipidacrine is a reversible acetylcholinesterase inhibitor used in memory disorders of different origins.
Ipidacrine directly stimulates impulse transmission in the central nervous system and neuromuscular synapses by blocking membrane potassium channels. Ipidacrine enhances not only choline, but also adrenaline, serotonin, histamine, and oxytocin effects on smooth muscle.
Compound: PSB-SB-487
SMILES: O=c1oc2c(c(O)cc(c2)C(CCCCCCC)(C)C)cc1Cc3c(O)cccc3
InChIKey: YNWOMOUVWNKICO-UHFFFAOYSA-N
Synonyms: PSB-SB-487, 1399049-81-0, 5-hydroxy-3-(2-hydroxybenzyl)-7-(2-methylnonan-2-yl)-2H-chromen-2-one, CHEMBL2181542, 5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)chromen-2-one, 5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)-2H-chromen-2-one, orb1298478, SCHEMBL29495280, SCHEMBL29929574, PSB-SB-487?, DTXSID401045358, GLXC-03595, EX-A4690, BDBM50398218, AKOS040759597, DA-57190, TS-09914, HY-125111, F90325, Q15409345, 7-(1,1-Dimethyloctyl)-5-hydroxy-3-(2-hydroxybenzyl)-2H-chromen-2-one
Theoretical properties:
molecular_formula: C26H32O4
molecular_weight: 408.5 g/mol
exact_mass: 408.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 30
topological_polar_surface_area: 66.8 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: PSB-SB-487 is an experimental drug which is used as a pharmacological research tool. It is a coumarin derivative which is an antagonist at the former orphan receptor GPR55. Unlike older GPR55 antagonists such as O-1918, PSB-SB-487 has good selectivity over the related receptor GPR18, with an IC50 of 113nM at GPR55 vs 12500nM at GPR18. However it has poorer selectivity over other related receptors, acting as a weak antagonist at CB1 with a Ki of 1170nM, and a partial agonist at CB2 with a Ki of 292nM.
Compound: 1399049-60-5
SMILES: O=c1oc2c(c(OC)cc(c2)CCCCC)cc1Cc3c(OC)cccc3
InChIKey: VZYCAUIYIZSPQY-UHFFFAOYSA-N
Synonyms: 1399049-60-5, PSB-SB-1202, 429P6KRK5A, DTXSID101045359, 5-Methoxy-3-[(2-methoxyphenyl)methyl]-7-pentyl-2H-1-benzopyran-2-one, 5-Methoxy-3-((2-methoxyphenyl)methyl)-7-pentyl-2H-1-benzopyran-2-one, RefChem:1073060, DTXCID001527293, PSB-SB1202, 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one, CHEMBL2177257, 5-Methoxy-3-[(2-methoxyphenyl)methyl]-7-pentyl-2H-chromen-2-one, orb2283779, SCHEMBL29495270, ZFC04960, BDBM50398229, HY-117754, CS-0067622, NS00017664, Q15409346, 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentyl-chromen-2-one, 2H-1-Benzopyran-2-one, 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentyl-
Theoretical properties:
molecular_formula: C23H26O4
molecular_weight: 366.4 g/mol
exact_mass: 366.18310931 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 27
topological_polar_surface_area: 44.8 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: PSB-SB-1202 is a coumarin derivative which is an agonist at the cannabinoid receptors CB1 and CB2, with a CB1 Ki of 32nM and a CB2 Ki of 49nM. It is also a weak antagonist at the related receptor GPR55, with an IC50 of 6350nM, but has no significant affinity for GPR18.
Compound: (1S,12S)-23,23-Dimethyl-5,7,16,18-tetraoxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
SMILES: O1c2c(cc3C[C@H]4c5cc6OCOc6cc5C[C@@H](c3c2)[N+]4(C)C)OC1
InChIKey: HFYKETHYKFKFQE-HOTGVXAUSA-N
Synonyms: (1S,12S)-23,23-Dimethyl-5,7,16,18-tetraoxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene, Q15269704, (1S,12S)-23,23-Dimethyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.0~2,10~.0~4,8~.0~13,21~.0~15,19~]tricosa-2(10),3,8,13(21),14,19-hexaen-23-ium, (5S,12S)-5,12-Epimino-5,6,12,13-tetrahydro-15,15-dimethylcycloocta[1,2-f:5,6-f']bis[1,3]benzodioxole-15-ium
Theoretical properties:
molecular_formula: C20H20NO4+
molecular_weight: 338.4 g/mol
exact_mass: 338.13923312 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 36.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: