JAZL/ChemGist-CHON huggingface dataset:
Compound: Menthofuran
SMILES: o1c2c(CCC(C2)C)c(c1)C
InChIKey: YGWKXXYGDYYFJU-UHFFFAOYSA-N
Synonyms: Menthofuran, 494-90-6, 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran, 3,9-Epoxy-p-mentha-3,8-diene, BENZOFURAN, 4,5,6,7-TETRAHYDRO-3,6-DIMETHYL-, p-Mentha-3,8-diene, 3,9-epoxy-, FEMA No. 3235, DTXSID9025534, 4,5,6,7-Tetrahydro-3,6-dimethylcoumarone, LK024V9U3C, DTXCID005534, CHEBI:50542, RefChem:156491, Menthofurane, 3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran, 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran, MFCD00041851, NSC-315249, 4,5,6,7-TETRAHYDRO-3,6-DIMETHYL-BENZOFURAN, (S)-3,6-Dimethyl-4,5,6,7-tetrahydrobenzofuran, EINECS 207-795-5, 3,6-dimethyl-4,5,6,7-tetrahydrobenzo[2,1-b]furan, NSC 315249, UNII-LK024V9U3C, (+/-)-menthofuran, 3,8-diene, (R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran, p-Mentha-3, 3,9-epoxy-, orb1710773, SCHEMBL1472618, CHEMBL1522900, MENTHOFURAN, (+/-)-, ALBB-025049, HY-N9484, Tox21_200722, BDBM50418084, NSC315249, SBB072183, AKOS015906818, EBC-617641, SB47674, 3,9-Epoxy-(+)-p-Mentha-3,8-diene, NCGC00090822-01, NCGC00090822-02, NCGC00258276-01, AS-76978, CAS-494-90-6, FD132661, ST081333, DB-065282, Benzofuran,5,6,7-tetrahydro-3,6-dimethyl-, NS00013203, 3,6-dimethyl-4,5,6,7-tetrahydro-benzofuran, C09868, G77589, 3,6-Dimethyl-4,5,6,7-tetrahydrobenzo[b]furan, F374697, 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran #, 4,5,6,7-Tetrahydro-3,6-dimethyl-(R)-Benzofuran, Q6817554, 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran, >=95%
Theoretical properties:
molecular_formula: C10H14O
molecular_weight: 150.22 g/mol
exact_mass: 150.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 80.00 to 82.00 °C. @ 13.00 mm Hg
melting_point: 86.00 °C. @ 760.00 mm Hg
density: 0.960-0.970
solubility: insoluble in water; soluble in oils
Descriptions:
pubchem: Menthofuran is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a monoterpenoid and a member of 1-benzofurans.
chebi: A monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6.
chembl: MENTHOFURAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Menthofuran is an organic compound found in a variety of essential oils including that of pennyroyal (Mentha pulegium).  It is highly toxic and believed to be the primary toxin in pennyroyal responsible for its potentially fatal effects.  After ingestion of menthofuran, it is metabolically activated to chemically reactive intermediates that are hepatotoxic.
Compound: 4-tert-Butylbenzoic acid
SMILES: O=C(O)c1ccc(C(C)(C)C)cc1
InChIKey: KDVYCTOWXSLNNI-UHFFFAOYSA-N
Synonyms: 4-tert-Butylbenzoic acid, 98-73-7, P-TERT-BUTYLBENZOIC ACID, TBBA, Benzoic acid, 4-(1,1-dimethylethyl)-, 4-t-butylbenzoic acid, Benzoic acid, p-tert-butyl-, Benzoic acid, 4-tert-butyl-, 43Z7T3VN0R, DTXSID0040703, NSC-4802, DTXCID8020703, RefChem:100513, 202-696-3, 4-(tert-butyl)benzoic acid, 4-tert-Butyl-benzoic acid, p-t-Butylbenzoic acid, NSC 4802, 4-(1,1-dimethylethyl)benzoic acid, MFCD00002563, Kyselina p-terc.butylbenzoova, 4-~{tert}-butylbenzoic acid, CHEMBL93746, 4-?tert-?Butylbenzoic Acid, HSDB 5321, EINECS 202-696-3, 4-(tert-Butyl)benzoicacid, Kyselina p-terc.butylbenzoova [Czech], BRN 0607545, UNII-43Z7T3VN0R, AI3-28522, CCRIS 9443, 4-t-butylbenzoate, 5R0, Mesalazine Impurity 3, p-t-butyl benzoic acid, p-sec-Butylbenzoic acid, 4-t-butyl benzoic acid, 4-tert -butylbenzoic acid, 4-tert-butyl benzoic acid, p-(t-butyl)-benzoic acid, benzoic acid, 4-t-butyl-, EC 202-696-3, 4-tertiary-butylbenzoic acid, SCHEMBL36693, 4-(tert-butyl)-benzoic acid, 4-09-00-01884 (Beilstein Handbook Reference), BIDD:ER0699, SCHEMBL501788, Benzoic acid,1-dimethylethyl)-, 4-tert-Butylbenzoic acid, 99%, CHEBI:34443, MSK2742, NSC4802, BENZOIC ACID,4-TERT.BUTYL, 4-(1,1-dimethylethyl)benzoicacid, Tox21_301337, BDBM50405320, MSK2742-100M, SBB040518, STK724072, AKOS000160810, BS-3966, CS-W017327, EBC-612687, FB00911, WLN: QVR XX1 & 1 & 1, CAS-98-73-7, P-TERT-BUTYLBENZOIC ACID [HSDB], P-TERT-BUTYLPHENYLCARBOXYLIC ACID, NCGC00164066-01, NCGC00255598-01, AC-10999, SY002549, B0717, NS00006736, ST50213867, EN300-19304, D77809, F078571, Q2823226, 4-tert-Butylbenzoic acid Solution in Methanol, 100ug/mL, F2191-0110, Z104473486, InChI=1/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13
Theoretical properties:
molecular_formula: C11H14O2
molecular_weight: 178.23 g/mol
exact_mass: 178.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: NEEDLES FROM DILUTE ALCOHOL
color: NEEDLES FROM DILUTE ALCOHOL
melting_point: 164.5-165.5 °C
solubility: INSOL IN WATER; VERY SOL IN ALCOHOL & BENZENE
flash_point: 158 °C
vapor_pressure: 0.000636 [mmHg]
Descriptions:
pubchem: 4-t-Butylbenzoic acid is an alkylbenzene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: para-tert-Butylbenzoic acid (PTBBA) is an organic compound. A substituted benzoic acid, it is used in alkyd resins.
This compound is produced by oxidizing para-tert-butyltoluene with air.
SMILES: O=C(O)/C=C/c1c(O)cccc1
InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-isomer of 2-coumaric acid.
chembl: O-COUMARIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)/C=C/c1cc(O)ccc1
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 3-coumaric acid that is phenol substituted with <em>trans</em>-2-propenoic acid at position C-3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Callicarpenal
SMILES: O=CC[C@@]1([C@@H]2[C@](C(=CCC2)C)(CC[C@H]1C)C)C
InChIKey: MPWIIQYWQOBNKS-UGUYLWEFSA-N
Synonyms: Callicarpenal, Callicarpenal, (-)-, HX4WCL7DPK, 161105-12-0, 2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde, 13,14,15,16-Tetranor-3-cleroden-12-al, DTXSID00455470, (1S,2R,4aR,8aR)-1,2,3,4,4a,7,8,8a-Octahydro-1,2,4a,5-tetramethyl-1-naphthaleneacetaldehyde, 2-((1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)acetaldehyde, RefChem:905724, DTXCID40406289, (-)-Callicarpenal, UNII-HX4WCL7DPK, 1-Naphthaleneacetaldehyde, 1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-, (1S,2R,4aR,8aR)-, 1-Naphthaleneacetaldehyde, 1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-, (1S-(1alpha,2beta,4abeta,8aalpha))-, SCHEMBL3677724, CHEMBL2229006, CHEBI:166993, Q5021997, [(1S,2R,4aR,8aR)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]acetaldehyde, 1-NAPHTHALENEACETALDEHYDE, 1,2,3,4,4A,7,8,8A-OCTAHYDRO-1,2,4A,5-TETRAMETHYL-, (1S-(1.ALPHA.,2.BETA.,4A.BETA.,8A.ALPHA.))-
Theoretical properties:
molecular_formula: C16H26O
molecular_weight: 234.38 g/mol
exact_mass: 234.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Callicarpenal is a member of octahydronaphthalenes, an aldehyde and a sesquiterpenoid.
chembl: CALLICARPENAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Callicarpenal is a terpenoid that has been isolated from plants of the genus Callicarpa (beautyberry).  It acts as an insect repellent against mosquitoes (Aedes aegypti and Anopheles stephensi) and fire ants.  It also has activity against ticks (Ixodes scapularis and Amblyomma americanum).
In comparison to the most commonly used insect repellent, DEET, callicarpenal is only about 21% less effective at preventing mosquito bites.
Callicarpenal was discovered by scientists at the United States Department of Agriculture's Agricultural Research Service who were inspired by reports that Callicarpa americana (American beautyberry) was used as a folk remedy to prevent mosquito bites.
Compound: 5-Methyl-7-methoxyisoflavone
SMILES: O=c1c2c(occ1-c3ccccc3)cc(OC)cc2C
InChIKey: WGOUYULOZZRTFS-UHFFFAOYSA-N
Synonyms: 5-Methyl-7-methoxyisoflavone, 82517-12-2, 7-methoxy-5-methyl-3-phenylchromen-4-one, DTXSID201002754, RefChem:157103, DTXCID401429685, 7-Methoxy-5-methyl-3-phenyl-4H-chromen-4-one, MFCD03093036, 7-METHOXY-5-METHYLISOFLAVONE, NHW23TRU3M, 5-Methyl 7-methoxyisoflavone, 4H-1-Benzopyran-4-one, 7-methoxy-5-methyl-3-phenyl-, 7-Methoxy-5-methyl-3-phenyl-4H-1-benzopyran-4-one, 5-methyl-7-methoxy-isoflavone, 7-methoxy-5-methyl-3-phenyl-chromen-4-one, UNII-NHW23TRU3M, orb1304719, SCHEMBL1227819, CHEMBL1269598, SCHEMBL31186354, WGOUYULOZZRTFS-UHFFFAOYSA-N, HY-N1993, SBB068607, AKOS015918394, CCG-267106, EBC-617532, FM70899, AC-12239, AC-34340, AS-66221, SY067117, CS-0018314, M3190, S9139, ST50331729, F17690, Q1176343, 5-Methyl-7-methoxyisoflavone, from Geranium wilfordii Maxim.
Theoretical properties:
molecular_formula: C17H14O3
molecular_weight: 266.29 g/mol
exact_mass: 266.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 35.5 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: 5-Methyl-7-methoxyisoflavone, commonly referred to simply as methoxyisoflavone, is a chemical compound marketed as a bodybuilding supplement. However, there is no meaningful clinical evidence to support its usefulness. A study published in 2006 examined the effect of methoxyflavone on training adaptations and markers of muscle anabolism and catabolism. No measurable effects were observed in athletic performance or in levels of testosterone and cortisol.
Consumption of 5-methyl-7-methoxyisoflavone can produce false positive results in urinary tests for cannabinoid use.
SMILES: O[C@H](C#CC#C[C@H](O)C=C)/C=C\CCCCCCC
InChIKey: QWCNQXNAFCBLLV-YWALDVPYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: FALCARINDIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Candicine
SMILES: Oc1ccc(CC[N+](C)(C)C)cc1
InChIKey: PTOJXIKSKSASRB-UHFFFAOYSA-O
Synonyms: Candicine, 6656-13-9, Candicin, 2-(4-hydroxyphenyl)ethyl-trimethylazanium, 4-Hydroxy-N,N,N-trimethylbenzeneethanaminium, AMMONIUM, (p-HYDROXYPHENETHYL)TRIMETHYL-, Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-, 5V2TJ5H9Z8, DTXSID80901642, 2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium, RefChem:123186, DTXCID50946020, BRN 4133224, 2-(4-hydroxyphenyl)-N,N,N-trimethylethanaminium, BENZENEETHANAMINIUM,4-HYDROXY-N,N,N-TRIMETHYL-, MLS001048976, SMR000386994, UNII-5V2TJ5H9Z8, CHEBI:3350, orb1296896, SCHEMBL9561478, CHEMBL1186075, BDBM73699, cid_15127809, STL581350, AKOS030573561, NCGC00246201-01, [2-(4-hydroxyphenyl)ethyl]trimethylazanium, NS00094418, E87162, 2-(4-hydroxyphenyl)ethyl-trimethylazanium;iodide, 2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium;iodide, 2-(4-hydroxyphenyl)ethyl-trimethyl-azanium;iodide, 2-(4-hydroxyphenyl)ethyl-trimethylammonium;iodide, Q5031710, 2-(4-Hydroxyphenyl)-N,N,N-trimethylethan-1-aminium
Theoretical properties:
molecular_formula: C11H18NO+
molecular_weight: 180.27 g/mol
exact_mass: 180.138839198 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Candicine is a primary amine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Candicine is a naturally occurring organic compound that is a quaternary ammonium salt with a phenethylamine skeleton. It is the N,N,N-trimethyl derivative of the well-known biogenic amine tyramine, and, being a natural product with a positively charged nitrogen atom in its molecular structure, it is classed as an alkaloid. Although it is found in a variety of plants, including barley, its properties have not been extensively studied with modern techniques. Candicine is toxic after parenteral administration, producing symptoms of neuromuscular blockade; further details are given in the "Pharmacology" section below.
Compound: SCHEMBL28360076
SMILES: c12c3c4c5cccc4c6cccc7c6c3c8C9c(cccc79)c%10c%11c8c1c%12c(c%11C=CC%10)cccc%12c%13c2c5ccc%13
InChIKey: QRRKXCPLJGPVHN-UHFFFAOYSA-N
Synonyms: SCHEMBL28360076
Theoretical properties:
molecular_formula: C42H20
molecular_weight: 524.6 g/mol
exact_mass: 524.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 42
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: Oc1cc(ccc1)/C=C/c2ccc(O)cc2
InChIKey: UFGKEFGYNRJIGO-SNAWJCMRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: (E)-3,4'-STILBENDIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)/C=C/c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)cc1
InChIKey: LJFYQZQUAULRDF-FDGSXQGBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 4-<em>O</em>-β-<small>D</small>-glucosyl-4-coumaric acid in which the double bond has <i>trans</i>-configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: [o+]1c(c(O[C@H]2O[C@H]([C@H](O)[C@H]([C@@H]2O)O)COC(=O)/C=C/c3ccc(O)cc3)cc4c1cc(O)cc4O)-c5cc(OC)c(O)c(c5)OC
InChIKey: HXQOVGDXCHFLOP-VNAFEJHWSA-O
Theoretical properties:
Physical properties:
Descriptions:
Compound: (R)-(-)-Littorine
SMILES: O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)[C@H](O)Cc3ccccc3
InChIKey: FNRXUEYLFZLOEZ-FXUDXRNXSA-N
Synonyms: (R)-(-)-Littorine, ((1R,5S)-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) (2R)-2-hydroxy-3-phenylpropanoate, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate, RefChem:1051046, 21956-47-8, Littorine, 19Q4V37F3R, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate, (R)-Endo-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-3-phenylpropanoate, Hyoscyamine EP Impurity F, R(-)-3.alpha.-(2-Hydroxy-3-phenylpropionyloxy)-tropane, UNII-19Q4V37F3R, orb1696431, 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol, 3-phenyl-L-lactate (ester), SCHEMBL30679513, BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.R)-, BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (3(R)-ENDO)-, MFCD30543939, AKOS030531237, BS-16051, DA-65015, FL170473, D83787, Atropine EP Impurity G ((R)-Isomer) ((R)-(-)-Littorine), (1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (R)-2-hydroxy-3-phenylpropanoate, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl-propanoate, Benzenepropanoic acid, alpha-hydroxy-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(R)-endo)-
Theoretical properties:
molecular_formula: C17H23NO3
molecular_weight: 289.4 g/mol
exact_mass: 289.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Littorine is a tropane alkaloid found in a variety of plants including Datura and Atropa belladonna.  It is closely related in chemical structure to scopolamine, atropine, and hyoscyamine, of which the latter two with littorine are isomers and which all share a common biosynthetic pathway.
Compound: Lunularin
SMILES: Oc1cc(ccc1)CCc2ccc(O)cc2
InChIKey: ILEYXPCRQKRNIJ-UHFFFAOYSA-N
Synonyms: Lunularin, 37116-80-6, 3-[2-(4-hydroxyphenyl)ethyl]phenol, 3,4'-Dihydroxybibenzyl, 3,4'-Ethylenebisphenol, AXG9EP247C, DTXSID20190614, 3-(2-(4-HYDROXYPHENYL)ETHYL)PHENOL, RefChem:154315, DTXCID60113105, 3-(4-Hydroxyphenethyl)phenol, MFCD24713452, Phenol, 3-[2-(4-hydroxyphenyl)ethyl]-, Lunularine, UNII-AXG9EP247C, SCHEMBL717118, CHEBI:6568, CHEMBL445252, orb1696303, SCHEMBL8552842, 3,4'-(ethane-1,2-diyl)diphenol, LMPK13090039, AKOS027461006, DA-24451, DS-19179, SY287616, CS-0086842, C74915, 1-(4-Hydroxyphenyl)-2-(3-hydroxyphenyl)ethane, F541464, Q6704488
Theoretical properties:
molecular_formula: C14H14O2
molecular_weight: 214.26 g/mol
exact_mass: 214.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lunularin is a stilbenoid.
chembl: LUNULARIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lunularin is a dihydrostilbenoid found in common celery.  It has also been found in the roots of Hydrangea macrophylla.
A lunularic acid decarboxylase has been detected from the liverwort Conocephalum conicum. It converts lunularic acid into lunularin.
Compound: Scopine
SMILES: O1[C@H]2[C@H]3N(C)[C@@H]([C@@H]12)C[C@H](C3)O
InChIKey: FIMXSEMBHGTNKT-RZVDLVGDSA-N
Synonyms: Scopine, 498-45-3, (1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, (1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-ol, RefChem:181958, FIMXSEMBHGTNKT-RZVDLVGDSA-N, 6,7-Epoxytropine, (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, Scopin, rel-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, Z5LGM3Q28U, MFCD06658282, 498-46-4, Isoscopine, Scopanol, 7-Epoxytropine, UNII-Z5LGM3Q28U, SCHEMBL9889341, Tiotropium Bromide Impurity 12, Tiotropium Bromide Impurity 54, CHEMBL4303435, CHEMBL4303536, SCHEMBL18577687, FIMXSEMBHGTNKT-UPGAHCIJSA-N, DTXSID301151677, DTXSID801030466, HMS3656M14, HMS3884D08, HY-B0459, s2545, (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, AKOS015919589, AKOS025400980, AC-3388, CCG-266261, EBC-618583, FS31413, NCGC00386195-06, S0912, SW219096-1, AB01566856_01, F429736, Q7434451, BRD-K75923785-001-02-5, BRD-K75923785-003-02-1, (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0?,?]nonan-7-ol, 1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL, 6.BETA.,7.BETA.-EPOXY-, (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0,2,4]nonan-7-ol, (1R,2R,4S,5S,7r)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-ol, Scopine;(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NONAN-7-OL, (1I<<,2EC,4EC,5I<<,7EC)-9-methyl-3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 1I<<H,5I<<H-Tropan-3I<<-ol, 6EC,7EC-epoxy- (8CI), Scopin, (1I<<,2EC,4EC,5I<<,7EC)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 6,7-Epoxytropine, Scopanol, Scopine (6CI,7CI), 3-Oxa-9-azatricyclo(3.3.1.0(2,4))nonan-7-ol, 9-methyl-, (1alpha,2beta,4beta,5alpha,7beta)-, 3-OXA-9-AZATRICYCLO(3.3.1.02,4)NONAN-7-OL, 9-METHYL-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-, 3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, (1I+/-,2I(2),4I(2),5I+/-,7I+/-)-
Theoretical properties:
molecular_formula: C8H13NO2
molecular_weight: 155.19 g/mol
exact_mass: 155.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 36 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: Scopine is a tropane alkaloid found in a variety of plants including Mandragora root, Senecio mikanioides (Delairea odorata), Scopolia carniolica, and Scopolia lurida.
Scopine can be prepared by the hydrolysis of scopolamine.  It can also be prepared in three steps from N-methoxycarbonylpyrrole and 1,1,3,3-tetrabromoacetone; the reagents are combined in a [4+3] cycloaddition, followed by a diastereoselective reduction with diisobutylaluminum hydride, and finally a Prilezhaev epoxidation with trifluoroperacetic acid affords scopine.
SMILES: O=C(OCC)/C=C/C=C\CCCCC
InChIKey: OPCRGEVPIBLWAY-QNRZBPGKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2<i>E</i>,4<i>E</i>)-deca-2,4-dienoic acid with the hydroxy group of ethanol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Luteone (terpenoid)
SMILES: O=C(CC[C@@H]1C(=C)CC[C@H]2[C@]1(CC[C@@H]3[C@]2(C=O)CCCC3(C)C)C)C
InChIKey: KSJHEGGDTGLBND-UZCBEENBSA-N
Synonyms: Luteone (terpenoid), DTXSID201030468, RefChem:1088623, DTXCID401515555, Q6705433
Theoretical properties:
molecular_formula: C23H36O2
molecular_weight: 344.5 g/mol
exact_mass: 344.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Luteone is a 23 carbon terpenoid from a sea slug, the dorid nudibranch Cadlina luteomarginata.
Compound: 7-O-Methylluteone
SMILES: O=c1c2c(O)c(c(OC)cc2occ1-c3c(O)cc(O)cc3)CC=C(C)C
InChIKey: AZPLXDBZIQMMMT-UHFFFAOYSA-N
Synonyms: 7-O-Methylluteone, 122290-50-0, ST6SCG8ZUC, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one, CHEBI:27430, DTXSID00331568, 3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-, 5,2',4'-trihydroxy-7-methoxy-6-(3-methylbut-2-enyl)isoflavone, RefChem:106476, DTXCID00282662, UNII-ST6SCG8ZUC, CHEMBL3809337, C07290, orb3024132, SCHEMBL1170940, BDBM50172097, Q311923, 3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C21H20O6
molecular_weight: 368.4 g/mol
exact_mass: 368.12598835 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-O-methylluteone is a hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of 7-methoxyisoflavones and a hydroxyisoflavone. It is functionally related to a luteone. It is a conjugate acid of a 7-O-methylluteone(1-).
chebi: A hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 7-O-Methylluteone is a prenylated isoflavone. It can be found in the bark of Erythrina burttii.
The enzyme monoprenyl isoflavone epoxidase uses 7-O-methylluteone, NADPH, H+ and O2 to produce a dihydrofurano pyranoisoflavone derivative, NADP+ and H2O.