JAZL/ChemGist-CHON huggingface dataset:
Compound: urolithin A
SMILES: O=c1oc2c(ccc(c2)O)c3c1cc(O)cc3
InChIKey: RIUPLDUFZCXCHM-UHFFFAOYSA-N
Synonyms: urolithin A, 1143-70-0, 3,8-dihydroxy-6H-benzo[c]chromen-6-one, 3,8-Dihydroxyurolithin, 6H-Dibenzo[b,d]pyran-6-one, 3,8-dihydroxy-, 3,8-dihydroxybenzo[c]chromen-6-one, 3,8-Hydroxydibenzo-alpha-pyrone, Mitopure, ILJ8NEF6DT, DTXSID40150694, 6H-Dibenzo(b,d)pyran-6-one, 3,8-dihydroxy-, 3,8-DIHYDROXYBENZO(C)CHROMEN-6-ONE, 3,8-dihydroxy-6H-benzo(c)chromen-6-one, RefChem:193319, DTXCID3073185, 881-478-5, 3,8-dihydroxy-6h-dibenzo[b,d]pyran-6-one, 3,8-Dihydroxy-6H-dibenzo(b,d)pyran-6-one, MFCD20275235, urolithin-A, Urolithin A?, RIUPLDUFZCXCHM-UHFFFAOYSA-N, Uro-A, UNII-ILJ8NEF6DT, 3,8-dihydroxy-urolithin, Urolithin A [WHO-DD], SCHEMBL803408, orb1300010, CHEMBL1836264, SCHEMBL29368885, SCHEMBL29401099, CHEBI:168442, HMS6018O08, Urolithin A, >=97% (HPLC), EX-A4345, s5312, AKOS028108778, 3,8-Dihydroxybenzo[c]chromen-6-oneEE, CCG-266776, CS-6305, DB15464, EBC-252133, MSK183729-100M, AC-31959, DS-19328, FD171109, SY070232, DB-122496, HY-100599, Urolithin A Solution in Methanol, 100ug/mL, C22595, Y10574, EN300-7415486, F054025, Q15634120, 2-Biphenylcarboxylic acid, 2',4,4'-trihydroxy-, delta-lactone
Theoretical properties:
molecular_formula: C13H8O4
molecular_weight: 228.20 g/mol
exact_mass: 228.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Urolithin A is a member of coumarins and a urolithin. It has a role as a geroprotector.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Urolithin A is a metabolite compound resulting from the transformation of ellagitannins by the gut bacteria. It belongs to the class of organic compounds known as benzo-coumarins or dibenzo-α-pyrones. Its precursors – ellagic acids and ellagitannins – are ubiquitous in nature, including edible plants, such as pomegranates, strawberries, raspberries, walnuts, and others.
Urolithin A is not known to be found in any food source. Its bioavailability mostly depends on individual microbiota composition, as only some bacteria are able to convert ellagitannins into urolithins.
Compound: N-Methyl-L-glutamic acid
SMILES: O=C(O)[C@@H](NC)CCC(=O)O
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
Synonyms: N-Methyl-L-glutamic acid, (2S)-2-(methylamino)pentanedioic acid, Methyl glutamic acid, L-Glutamic acid, N-methyl-, 557ZPU13HK, Glutamic acid, N-methyl-, L-, CHEBI:16440, DTXSID101035891, NSC-109187, RefChem:1091911, DTXCID101520145, 35989-16-3, (S)-2-(methylamino)pentanedioic acid, N-Methyl-L-glutamate, N-methylglutamate, N-Me-Glu-OH, MFCD00065920, 128724-80-1, Glutamic acid, N-methyl-, N-Methyl-L-glutamic Acid; (2S)-2-(Methylamino)pentanedioic Acid; N-Methylglutamic Acid;, n-methyl-d-glutamate, methyl-l-glutamic acid, C01046, UNII-557ZPU13HK, SCHEMBL162038, SCHEMBL7308654, XLBVNMSMFQMKEY-BYPYZUCNSA-N, (2S)-2-(methylamino)pentanedioate, (S)-2-(methylamino)pentanedioicacid, MSK170152, AKOS006272673, FM43099, NSC 109187, BS-24762, SY256999, CS-0208028, NS00074241, F15110, N-alpha-Methyl-L-glutamic acid (Me-L-Glu-OH), Q15298280, F64E24AA-8209-446F-8734-94A27A9011B3
Theoretical properties:
molecular_formula: C6H11NO4
molecular_weight: 161.16 g/mol
exact_mass: 161.06880783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 86.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-methyl-L-glutamic acid is a N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component. It has a role as a bacterial xenobiotic metabolite. It is a methyl-L-glutamic acid and a N-methyl-L-alpha-amino acid. It is a conjugate acid of a N-methyl-L-glutamate(1-).
chebi: A <em>N</em>-methyl-<small>L</small>-α-amino acid with <small>L</small>-glutamic acid as the amino acid component.
wikipedia: N-Methyl-l-glutamic acid (methylglutamate) is a chemical derivative of glutamic acid in which a methyl group has been added to the amino group.  It is an intermediate in methane metabolism.  Biosynthetically, it is produced from methylamine and glutamic acid by the enzyme methylamine—glutamate N-methyltransferase.  It can also be demethylated by methylglutamate dehydrogenase to regenerate glutamic acid.
Compound: 2-Hydroxy-p-toluic acid
SMILES: O=C(O)c1c(O)cc(C)cc1
InChIKey: NJESAXZANHETJV-UHFFFAOYSA-N
Synonyms: 2-Hydroxy-p-toluic acid, RefChem:99943, 4-METHYLSALICYLIC ACID, 50-85-1, 2-Hydroxy-4-methylbenzoic acid, m-Cresotic acid, 2,4-Cresotic acid, m-Cresotinic acid, m-Homosalicylic acid, 4-Methyl-2-hydroxybenzoic acid, Benzoic acid, 2-hydroxy-4-methyl-, gamma-Cresotic acid, 4-methyl salicylic acid, MFCD00002454, .gamma.-Cresotic acid, 4-Methylsalicyclic acid, 4-Methylsalicylate, 2-Hydroxy-4-methyl-benzoic acid, NSC 16634, NSC16634, NSC-16634, 4H0106V3D3, EINECS 200-068-3, BRN 2208140, AI3-25424, UNII-4H0106V3D3, 4-methysalicylic acid, A1BUB, bmse000624, 4-10-00-00617 (Beilstein Handbook Reference), 2-Hydroxy-4-methylbenzoicacid, M-CRESOTIC ACID [MI], SCHEMBL168869, 4-Methylsalicylic acid, 99%, 4-methyl-2-hydroxobenzoic acid, orb1306063, SCHEMBL1808024, SCHEMBL6196278, SCHEMBL6856523, CHEMBL1650625, CHEBI:20450, DTXSID30198166, AC7810, EBC-47369, s5519, SBB058803, AKOS000120850, CCG-266222, CS-W009192, FM25564, FS-1791, AC-11661, BP-12491, HY-78144, PD088225, SY001921, DB-013337, NS00022260, ST50824319, EN300-21508, F024518, Q15634118, 4-Methylsalicylic acid, Vetec(TM) reagent grade, 99%, Z104500502, InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11
Theoretical properties:
molecular_formula: C8H8O3
molecular_weight: 152.15 g/mol
exact_mass: 152.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It is functionally related to a salicylic acid.
chebi: A monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methylsalicylic acid is an organic compound with the formula CH3C6H3(CO2H)(OH). It is a white solid that is soluble in basic water and in polar organic solvents.  Its functional groups include a carboxylic acid and a phenol group.  It is one of four isomers of methylsalicylic acid, including the naturally occurring 6-methylsalicylic acid.  The compound has few applications.  It is produced by carboxylation of sodium para-cresolate:
CH3C6H4ONa  +  CO2   →   CH3C6H3(CO2Na)OH
It has been prepared by hydroxylation of 4-methylbenzoic acid.
Compound: 2-Hydroxy-4-methylbenzaldehyde
SMILES: O=Cc1c(O)cc(C)cc1
InChIKey: JODRRPJMQDFCBJ-UHFFFAOYSA-N
Synonyms: 2-Hydroxy-4-methylbenzaldehyde, 4-Methylsalicylaldehyde, BENZALDEHYDE, 2-HYDROXY-4-METHYL-, 2,4-Cresotaldehyde, 2-Hydroxy-4-methyl-benzaldehyde, 2-Formyl-5-methylphenol, 4-Methyl-2-hydroxybenzaldehyde, m-Homosalicylaldehyde, 4-Methyl salicylaldehyde, 4-Methylsalicyclic aldehyde, FEMA No. 3697, Homosalicylaldehyde, m-, UNII-9N0S26G61J, m-Cresol-6-aldehyde, 9N0S26G61J, 2-hydroxy-p-tolualdehyde, EINECS 211-813-7, DTXSID2074407, FEMA 3697, 2-HYDROXY-4-METHYL BENZALDEHYDE [FHFI], RefChem:87421, DTXCID5046566, 2-Hydroxy-4-methyl benzaldehyde, JODRRPJMQDFCBJ-UHFFFAOYSA-N, 698-27-1, MFCD00799550, methyl salicyl aldehyde, 4-methyl-salicylaldehyde, SCHEMBL225766, orb1303915, SCHEMBL6364905, 2-hydroxy 4-methyl benzaldehyde, SCHEMBL25316955, SCHEMBL29953108, CHEBI:178982, CL8286, SBB052148, AKOS000112538, 2-Hydroxy-4-methylbenzenecarboxaldehyde, CS-W007888, EBC-615318, FH70218, HY-W007888, 2-Hydroxy-4-methylbenzaldehyde, >=98%, BP-12466, DS-11894, PD158256, SY050636, M2431, NS00022709, EN300-83165, AE-907/30536011, F015626, Q15634117, Z1203159482
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 760.00 to 223.00 °C. @ 760.00 mm Hg
melting_point: 60 - 61 °C
solubility: very slightly
Descriptions:
pubchem: 2-Hydroxy-4-methylbenzaldehyde is a hydroxybenzaldehyde.
wikipedia: 2-Hydroxy-4-methylbenzaldehyde is a chemical compound. It is an additive in cigarettes.
Compound: 2-Hydroxy-4-methoxybenzaldehyde
SMILES: O=Cc1c(O)cc(OC)cc1
InChIKey: WZUODJNEIXSNEU-UHFFFAOYSA-N
Synonyms: 2-Hydroxy-4-methoxybenzaldehyde, 673-22-3, 4-Methoxysalicylaldehyde, Benzaldehyde, 2-hydroxy-4-methoxy-, o-Hydroxy-p-methoxybenzaldehyde, p-Anisaldehyde, 2-hydroxy-, 2-Hydroxy-p-anisaldehyde, 2-Formyl-5-methoxyphenol, 2N395P88LW, NSC-155334, DTXSID1060970, FEMA NO. 4435, RefChem:87419, DTXCID9044873, 211-604-0, 2-Hydroxy-4-methoxy-benzaldehyde, 4-Methoxysalicyaldehyde, Salicylaldehyde, 4-methoxy-, MFCD00003327, CHEMBL350966, 4-methoxy-2-hydroxybenzaldehyde, EINECS 211-604-0, NSC 155334, BRN 1072443, UNII-2N395P88LW, AI3-38507, 2-hydroxyanisaldehyde, Entacapone Impurity 65, 4-methoxy salicylaldehyde, 4-o-Methylresorcylaldehyde, 2-hydroxy4methoxybenzaldehyde, ghl.PD_Mitscher_leg0.298, 4-08-00-01754 (Beilstein Handbook Reference), SCHEMBL133876, SCHEMBL134251, SCHEMBL910364, 2-hydroxy-4methoxybenzaldehyde, orb1304748, orb3139205, 2-Hydroxy-4-methoxybenazldehyde, 4-methoxy-6-hydroxybenzaldehyde, 2-hydroxyl-4-methoxybenzaldehyde, 4-METHOXY SALICYLAIDEHYDE, 2-hydroxy-4-methoxy benzaldehyde, 4-methoxy-2-hydroxy-benzaldehyde, CHEBI:183274, CS-D1182, HY-N0445, BDBM50139368, CL8285, EBC-47371, NSC155334, s5156, SBB063106, STL195538, AKOS000112553, 2-Hydroxy-4-methoxybenzaldehyde, 98%, CCG-266224, FH11114, PS-3237, NCGC00482542-02, AC-24065, BP-11480, PD088138, SY012932, DB-021178, H0699, NS00022648, ST50824320, EN300-24375, F032467, W-104720, Q15634116, Z188964138, InChI=1/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H
Theoretical properties:
molecular_formula: C8H8O3
molecular_weight: 152.15 g/mol
exact_mass: 152.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 1.231
solubility: Slightly soluble
Descriptions:
pubchem: 2-Hydroxy-4-methoxybenzaldehyde is a member of phenols and a member of methoxybenzenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Hydroxy-4-methoxybenzaldehyde is a chemical compound and an isomer of vanillin.  Urolithin M7, one of the urolithins, has also been synthesized from 2-hydroxy-4-methoxybenzaldehyde using the inverse electron-demand Diels–Alder reaction.
Compound: Icotinib
SMILES: O1c2c(OCCOCCOCC1)cc3c(ncnc3c2)Nc4cc(C#C)ccc4
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Synonyms: Icotinib, 610798-31-7, BPI-2009, 9G6U5L461Q, DTXSID20209952, 4-((3-ethynylphenyl)amino)-6,7-benzo-12-crown-4-quinazoline, (1,4,7,10)Tetraoxacyclododecino(2,3-g)quinazolin-4-amine, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-, N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine, N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca(2,3-g)quinazolin-4-amine, RefChem:147674, DTXCID70132443, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine, MFCD22124501, N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine, CHEMBL2087361, s2922, UNII-9G6U5L461Q, BPI2009, Icotinib (Standard), icotinib,BPI-2009H, ICOTINIB [WHO-DD], A1CI6, Icotinib (BPI-2009H), GTPL7641, orb1301029, orb3141387, SCHEMBL5843603, SCHEMBL29355667, SCHEMBL29544144, EX-A306, QQLKULDARVNMAL-UHFFFAOYSA-N, GLXC-10562, HMS3651F12, HMS5081L21, HY-15164AR, BPI 2009, BDBM50391089, HY-15164A, MSK162745, NSC800770, AKOS030231301, CCG-264757, DB11737, NSC-800770, SB16602, NCGC00386224-01, NCGC00386224-06, AC-32044, AS-55948, DA-33567, N-(3-Ethynylphenyl)-7,8,10,11,13,14-hexahydro[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine, 5108B, NS00072579, SW219698-1, D11251, BRD-K31698212-001-02-9, Q16868421, (3-Ethynyl-phenyl)(7,8,10,11,13,14-hexahydro-6,9,12,15-tetraoxa-1,3-diazacyclododeca[b]naphthalen-4-yl)-amine, (3-ethynyl-phenyl)-(7,8,10,11,13,14-hexahydro-6,9,12,15-tetraoxa-1,3-diazacyclododeca[b]naphthalen-4-yl)-amine, N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19]icosa-1(12),13,15,17,19-pentaen-18-amine
Theoretical properties:
molecular_formula: C22H21N3O4
molecular_weight: 391.4 g/mol
exact_mass: 391.15320616 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 74.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ICOTINIB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Icotinib (trade name Conmana) is a highly selective, first generation epidermal growth factor receptor tyrosine kinase inhibitor (EGFR-TKI). Icotinib is approved for use in China as first-line monotherapy in patients with non-small-cell lung cancer with somatic EGFR mutations.
Compound: 3-Heptanone
SMILES: O=C(CCCC)CC
InChIKey: NGAZZOYFWWSOGK-UHFFFAOYSA-N
Synonyms: 3-Heptanone, Heptan-3-one, 106-35-4, Butyl ethyl ketone, n-Butyl ethyl ketone, Aethylbutylketon, Ethylbutylcetone, ETHYL BUTYL KETONE, Ethylbutylketon, Etilbutilchetone, Ethyl-n-butyl ketone, Eptan-3-one, Heptan-3-on, FEMA No. 2545, 10GA6SR3AT, NSC-8448, DTXSID2047438, CHEBI:50139, RefChem:94007, DTXCID0027438, 203-388-1, Ethyl n-butyl ketone, Ethyl butyl ketone 3-Heptanone, Aethylbutylketon [German], NSC 8448, MFCD00009483, n-Heptan-3-one, Heptan-3-on [Dutch, German], n-C4H9COC2H5, Aethylbutylketon (german), Hexanone, methyl-, Heptan-3-on (DUTCH, GERMAN), Ethylbutylketon [Dutch], Eptan-3-one [Italian], Ethylbutylcetone [French], Etilbutilchetone [Italian], HSDB 1816, EINECS 203-388-1, UNII-10GA6SR3AT, BRN 0506161, AI3-19684, 3-Oxoheptane, 3-Heptanone, 96%, 3-Heptanone, 98%, 3-HEPTANONE [FCC], 3-HEPTANONE [FHFI], 3-HEPTANONE [HSDB], 4-01-00-03321 (Beilstein Handbook Reference), SCHEMBL105902, SCHEMBL127073, SCHEMBL133771, SCHEMBL201025, SCHEMBL3076861, SCHEMBL7198185, WLN: 4V2, Fehling's reagent II for sugars, SCHEMBL11264421, SCHEMBL27383593, 3-Heptanone, analytical standard, FEMA 2545, NSC8448, Alkaline potassium sodium tartrate, BBL011476, LMFA12000047, STL146588, AKOS005721019, EBC-618160, MSK161853-100B, VS-02958, 3-Heptanone Solution in Acetone, 100ug/mL, H0038, NS00012040, EN300-72299, D90783, F358412, Q1287838, Z406378226, InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H
Theoretical properties:
molecular_formula: C7H14O
molecular_weight: 114.19 g/mol
exact_mass: 114.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Clear liquid
color: Clear liquid
odor: GREEN ODOR
boiling_point: 297 °F at 760 mmHg (USCG, 1999)
melting_point: -38 °F (USCG, 1999)
density: 0.818 (USCG, 1999) - Less dense than water; will float
solubility: 1 % (NIOSH, 2024)
flash_point: 115 °F (USCG, 1999)
vapor_pressure: 4 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Heptan-3-one is a dialkyl ketone with butyl and ethyl as the two alkyl groups. It has a role as a metabolite and a biomarker.
chebi: A dialkyl ketone with butyl and ethyl as the two alkyl groups.
wikipedia: 3-Heptanone (butyl ethyl ketone), is a seven carbon ketone. It is a colourless liquid with a "green odour," also described as having a fruity scent and a melon-banana flavour. It is often used as a perfume/fragrance, as a solvent for cellulose, nitrocellulose, or vinyl resins, and as a synthetic building block in the preparation of other organic molecules.
Compound: Myricanone
SMILES: O=C1CCc2cc(c(O)cc2)-c3c(OC)c(c(c(CCCC1)c3)O)OC
InChIKey: ZTSNTUQTNQSIDC-UHFFFAOYSA-N
Synonyms: Myricanone, 32492-74-3, 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, CHEBI:141540, DTXSID60186218, 3,15-Dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-9-one, 3,15-dihydroxy-16,17-dimethoxytricyclo(12.3.1.1^(2,6))nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one, 3,15-dihydroxy-16,17-dimethoxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, 3,15-Dihydroxy-16,17-dimethoxytricyclo(12.3.1.12,6)nonadeca-1(18),2,4,6(19),14,16-hexaen-9-one, 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one, RefChem:910505, DTXCID70108709, SCHEMBL432252, orb1682062, CHEMBL2152655, SCHEMBL29904784, ZTSNTUQTNQSIDC-UHFFFAOYSA-N, HBA49274, HY-N3223, AKOS032948800, FS-9754, Tricyclo(12.3.1.12,6)nonadeca-1(18),2,4,6(19),14,16-hexaen-9-one, 3,15-dihydroxy-16,17-dimethoxy-, Q15634107, 14,26-Dihydroxy-15,16-dimethoxy-1,2(1,3)-dibenzenacyclononaphan-5-one, 1~4~,2~6~-Dihydroxy-1~5~,1~6~-dimethoxy-1,2(1,3)-dibenzenacyclononaphan-5-one, 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^{2,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
Theoretical properties:
molecular_formula: C21H24O5
molecular_weight: 356.4 g/mol
exact_mass: 356.16237386 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 26
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 194 - 196 °C
Descriptions:
pubchem: Myricanone is a cyclic ketone isolated from the bark of Morella species and has been shown to exhibit cytotoxic activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a member of phenols, an aromatic ether, a cyclic ketone, a member of methoxybenzenes and a diarylheptanoid.
chebi: A cyclic ketone isolated from the bark of <em>Morella</em> species and has been shown to exhibit cytotoxic activity against cancer cells.
chembl: MYRICANONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Myricanone is a cyclic diarylheptanoid isolated from the bark of Myrica rubra (Myricaceae).
Compound: Maximiscin
SMILES: O=c1n(O[C@@H]2C(C(=O)OC)=C[C@H](O)[C@@H]([C@@H]2O)O)ccc(c1[C@H]3[C@H](C=C)C[C@H](C)C[C@@H]3C)O
InChIKey: BHUFOFQGYXAGAC-XMGLCDBZSA-N
Synonyms: Maximiscin, DTXSID001045732, RefChem:925373, DTXCID101527660, 1612154-44-5, SCHEMBL29610853, CHEBI:214451, Q15634105, methyl (3S,4S,5S,6R)-6-[3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethylcyclohexyl]-4-hydroxy-2-oxopyridin-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate
Theoretical properties:
molecular_formula: C23H31NO8
molecular_weight: 449.5 g/mol
exact_mass: 449.20496695 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Maximiscin is a carbonyl compound.
wikipedia: Maximiscin is a polyketide-shikimate chemical compound isolated from Tolypocladium that shows tumor growth suppression in an animal model.  The discovery of maximiscin was the result of a citizen scientist crowdsourcing project by the University of Oklahoma.  The soil sample which yielded maximiscin was sent by a woman from Salcha, Alaska.
Compound: SCHEMBL29711463
SMILES: O=C(O)[C@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCC)C)CCC(=O)N[C@H](C(=O)O)CCC[C@H](N)C(=O)N
InChIKey: TUNXCNXMSJZNPO-IVAOSVALSA-N
Synonyms: SCHEMBL29711463, Q41209560
Theoretical properties:
molecular_formula: C27H49N5O8
molecular_weight: 571.7 g/mol
exact_mass: 571.35811354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 24
heavy_atom_count: 40
topological_polar_surface_area: 231 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Solpecainol
SMILES: O(c1ccccc1)C[C@@H](N[C@H]([C@H](O)c2ccccc2)CO)C
InChIKey: DQAFKLGCFBLEOM-JCGIZDLHSA-N
Synonyms: Solpecainol, Solpecainol [INN], 68567-30-6, UNII-9MGJ6CCP6J, 9MGJ6CCP6J, SOPECAINOL, DTXSID60218669, (1R*,2S*)-2-(((S*)-1-Methyl-2-phenoxyethyl)amino)-1-phenyl-1,3-propanediol, solpecainolum, RefChem:184244, DTXCID60141160, (1R,2S)-2-[[(2S)-1-phenoxypropan-2-yl]amino]-1-phenylpropane-1,3-diol, (1R,2S)-2-{[(2S)-1-phenoxypropan-2-yl]amino}-1-phenylpropane-1,3-diol, SCHEMBL1345235, CHEMBL2375143, NS00121101, Q15634100
Theoretical properties:
molecular_formula: C18H23NO3
molecular_weight: 301.4 g/mol
exact_mass: 301.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 22
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SOLPECAINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Solpecainol is an anti-anginal and anti-arrhythmic agent.
Compound: 9,10-DIHYDROANTHRACENE
SMILES: c12c(cccc1)Cc3ccccc3C2
InChIKey: WPDAVTSOEQEGMS-UHFFFAOYSA-N
Synonyms: 9,10-DIHYDROANTHRACENE, Anthracene, 9,10-dihydro-, Anthracene, dihydro-, dihydroanthracene, Z142C238GB, EINECS 210-336-1, NSC 30805, NSC-30805, UNII-Z142C238GB, AI3-09026, DTXSID3075256, Anthracene, dihydro, RefChem:107501, Anthracene, 9,10dihydro, DTXCID6042999, 210-336-1, InChI=1/C14H12/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,9-10H, WPDAVTSOEQEGMS-UHFFFAOYSA-N, 613-31-0, 9,10-Dihydro-anthracene, MFCD00001239, 14314-91-1, CHEMBL125337, NSC30805, Anthracene,10-dihydro-, SCHEMBL109650, SCHEMBL319460, orb3023233, SCHEMBL1750072, SCHEMBL1750074, SCHEMBL1789802, SCHEMBL2235621, SCHEMBL2783970, SCHEMBL2797054, SCHEMBL6038298, SCHEMBL8058639, SCHEMBL8776016, 9,10-Dihydroanthracene, 97%, BDBM50060852, MSK001422, STK365298, AKOS004907975, MSK001422-1000L, LS-14273, DB-242979, CS-0155867, D0549, NS00034645, ST50406258, D89677, Q15634096, 9,10-Dihydroanthracene Solution in Dichloromethane, 1000ug/mL
Theoretical properties:
molecular_formula: C14H12
molecular_weight: 180.24 g/mol
exact_mass: 180.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00129 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: AMDA, also known as 9-aminomethyl-9,10-dihydroanthracene, is a tricyclic compound and cyclized phenethylamine which acts as a potent and selective antagonist for the 5-HT2A receptor. It has been used to help study the shape of the 5-HT2A protein, and develop a large family of related derivatives with even higher potency and selectivity.