JAZL/ChemGist-CHON huggingface dataset:
Compound: NSC401399
SMILES: O[C@@H]1C([C@H]2[C@]([C@@H]3[C@@](C4=CC[C@]5(CCC(C[C@H]5C4(C)CC3)(C)C)C)(C)CC2)(C)CC1)(C)C
InChIKey: GGGUGZHBAOMSFJ-MKWCDXGHSA-N
Synonyms: NSC401399, CHEMBL5792205, SCHEMBL21264264, BDBM604163, US11660306, Example Taraxerol, (3S,4aR,6aR,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol, Q15634191
Theoretical properties:
molecular_formula: C30H50O
molecular_weight: 426.7 g/mol
exact_mass: 426.386166214 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 31
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an α-methyl substituent at position 13 and a double bond between positions 14 and 15.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Cirsilineol
SMILES: O=c1c2c(O)c(OC)c(OC)cc2oc(c1)-c3cc(OC)c(O)cc3
InChIKey: VKOSQMWSWLZQPA-UHFFFAOYSA-N
Synonyms: Cirsilineol, 41365-32-6, Eupatrin, Fastigenin, Anisomelin, 4',5-Dihydroxy-3',6,7-trimethoxyflavone, 08DZZ529FE, DTXSID20194314, 5,4'-Dihydroxy-6,7,3'-trimethoxyflavone, NSC-633556, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-, CHEBI:3718, 4',5-dihydroxy-3',6,7-trimethoxy-flavone, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one, RefChem:36747, DTXCID30116805, 2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one, Cirsileneol, 4,5-Dihydroxy-3,6,7-trimethoxyflavone, 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one, NSC633556, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one, UNII-08DZZ529FE, VKOSQMWSWLZQPA-UHFFFAOYSA-N, MFCD01083015, Cirsilineol (Standard), CHEMBL487213, orb1705920, orb3140095, SCHEMBL2045672, Cirsilineol, analytical standard, SCHEMBL29435128, BDBM50412272, LMPK12111249, AKOS040744460, HY-119347R, DA-62341, MS-25276, HY-119347, CS-0067567, C10032, G12957, Q15634189, Cirsilineol (5,4'-dihydroxy-6,7,3'-trimethoxyflavone), 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one #
Theoretical properties:
molecular_formula: C18H16O7
molecular_weight: 344.3 g/mol
exact_mass: 344.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 94.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone.
chebi: A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively.
chembl: CIRSILENEOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cirsilineol is a bioactive flavone isolated from Artemisia and from Teucrium gnaphalodes.
Compound: [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate
SMILES: O=C1OC[C@@]2(O[C@]34[C@]([C@@H](OC(=O)C)[C@@H](OC(=O)c5cocc5)[C@@H](C3(O)C)OC(C(CCc6c1cccn6)(O)C)=O)(COC(=O)C)[C@@H]([C@@H]([C@@H]2[C@H]4OC(=O)C)OC(=O)C)OC(=O)C)C
InChIKey: JOKOHWLSQAZHFX-FYBNDBPCSA-N
Synonyms: [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate, BRN 0078296, UNII-9MVG0T4LUI, 4-27-00-06848 (Beilstein Handbook Reference), MSK162609, DA-68701, Q15634185, [tetraacetoxy-(acetoxymethyl)-dihydroxy-trimethyl-dioxo-[?]yl] furan-3-carboxylate, 3-Furancarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,21S,22S,23R)-10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,19,20-dodecahydro-18,21-dihydroxy-8,18,21- trimethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridin-14-yl ester, Evonimine, 8-(acetyloxy)-O(sup 2)-deacetyl-8-deoxo-O(sup 2)-(3-furanylcarbonyl)-26-hydroxy-, (8-alpha)-
Theoretical properties:
molecular_formula: C41H47NO20
molecular_weight: 873.8 g/mol
exact_mass: 873.26914289 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 21
rotatable_bond_count: 14
heavy_atom_count: 62
topological_polar_surface_area: 286 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 25CN-NBOH
SMILES: O(c1c(C#N)cc(OC)c(c1)CCNCc2c(O)cccc2)C
InChIKey: VWEDZTZAXHMZIL-UHFFFAOYSA-N
Synonyms: 25CN-NBOH, 1391489-32-9, 32CN2DQE3Q, DTXSID301017253, 4-(2-(((2-Hydroxyphenyl)methyl)amino)ethyl)-2,5-dimethoxybenzonitrile, 4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile, RefChem:1069766, DTXCID801475442, NBOH-2C-CN, UNII-32CN2DQE3Q, 4-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxybenzonitrile, CHEMBL5184791, Benzonitrile, 4-(2-(((2-hydroxyphenyl)methyl)amino)ethyl)-2,5-dimethoxy-, Benzonitrile, 4-[2-[[(2-hydroxyphenyl)methyl]amino]ethyl]-2,5-dimethoxy-, SCHEMBL20970950, SCHEMBL29385835, SCHEMBL30201061, CHEBI:145979, GLXC-05255, EX-A5073, BDBM50593194, DB13948, EBC-373074, NCGC00387241-01, NS00073171, N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenethylamine, 2-([2-(4-cyano-2,5-dimethoxyphenyl)ethylamino]methyl)phenol, 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile, U0G
Theoretical properties:
molecular_formula: C18H20N2O3
molecular_weight: 312.4 g/mol
exact_mass: 312.14739250 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 74.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile is a secondary amino compound that is 4-(2-aminoethyl)-2,5-dimethoxybenzonitrile in which one of the hydrogens of the amino group has been replaced by a 2-hydroxybenzyl group. A 5-hydroxytryptamine 2A receptor agonist. It has a role as a 5-hydroxytryptamine 2A receptor agonist and a hallucinogen. It is a nitrile, a member of phenols, an aromatic ether and a secondary amino compound. It is a conjugate base of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).
chebi: A secondary amino compound that is 4-(2-aminoethyl)-2,5-dimethoxybenzonitrile in which one of the hydrogens of the amino group has been replaced by a 2-hydroxybenzyl group. A 5-hydroxytryptamine 2A receptor agonist.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 25CN-NBOH, also known as NBOH-2C-CN or as N-(2-hydroxybenzyl)-4-cyano-2,5-dimethoxyphenethylamine, is a psychedelic drug of the phenethylamine, 2C, and 25-NB (NBOH) families. It was developed and described in 2011 at the University of Copenhagen.
The drug is one of the most selective agonists of the serotonin 5-HT2A receptor known. However, findings on its selectivity have varied, with some studies finding as little as 10-fold selectivity for the serotonin 5-HT2A receptor over the serotonin 5-HT2C receptor. A much more selective derivative of 25CN-NBOH, TGF-8027, has since been described.
A tritiated version of 25CN-NBOH has also been developed and used for more detailed investigations of the binding to serotonin 5-HT2 receptors and autoradiography. In 2025, 25CN-NBOH was suggested as a possible alternative and replacement of DOI for use in scientific research.
Compound: Moracin M
SMILES: o1c2c(ccc(c2)O)cc1-c3cc(O)cc(c3)O
InChIKey: LHPRYOJTASOZGJ-UHFFFAOYSA-N
Synonyms: Moracin M, 56317-21-6, Veraphenol, 5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol, L9FI83128D, DTXSID20204861, RefChem:159686, DTXCID50127352, 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol, 5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol, 6,3',5'-Trihydroxy-2-phenylbenzofuran, CHEMBL512578, 1,3-benzenediol, 5-(6-hydroxy-2-benzofuranyl)-, moracin, MoracinM, UNII-L9FI83128D, Moracin M?, MLS000697562, orb1741478, SCHEMBL1740981, SCHEMBL29979946, GTPL13466, CHEBI:174251, LHPRYOJTASOZGJ-UHFFFAOYSA-N, HMS2269O04, BDBM50250915, MFCD17166969, AKOS022661579, EBC-616257, 3',5',6-trihydroxy-2-phenylbenzofuran, NCGC00247527-01, MS-23421, SMR000470919, HY-122942, CS-0090595, E80738, 5-(6-Hydroxy-2-benzofuranyl)-1,3-Benzenediol, 5-(6-hydroxy-1-benzouran-2-yl)benzene-1,3-diol, 5-(6-hydroxy-1-benzofuran-2-yl)-1,3-benzenediol, 5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI, Q15634179, InChI=1/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17
Theoretical properties:
molecular_formula: C14H10O4
molecular_weight: 242.23 g/mol
exact_mass: 242.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 73.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 275 °C
Descriptions:
pubchem: Moracin M is a member of benzofurans.
chembl: MORACIN M is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Moracin M is a phosphodiesterase-4 inhibitor isolated from Morus alba.
Compound: 1,3-Cycloheptadiene
SMILES: C=1C=CCCCC1
InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
Synonyms: 1,3-Cycloheptadiene, Cyclohepta-1,3-diene, EINECS 223-762-8, DTXSID40193566, RefChem:72542, DTXCID80116057, 223-762-8, GWYPDXLJACEENP-UHFFFAOYSA-N, InChI=1/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H, 4054-38-0, cycloheptadiene, J778DM7DZN, 1,3-cyclo-heptadiene, UNII-J778DM7DZN, SCHEMBL3040, SCHEMBL9723, 1,3-Cycloheptadiene, 95%, SCHEMBL658323, SCHEMBL669283, SCHEMBL835927, SCHEMBL4647958, SCHEMBL7548913, (1Z,3Z)-Cyclohepta-1,3-diene, MFCD00004155, AKOS015916025, DB-049608, NS00083573, EN300-91574, F77355, Q15634177
Theoretical properties:
molecular_formula: C7H10
molecular_weight: 94.15 g/mol
exact_mass: 94.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,3-Cycloheptadiene is a highly flammable cycloalkene that occurs as a colorless clear liquid.
Compound: 3618-11-9
SMILES: C1=CCCCCCCC1
InChIKey: BESIOWGPXPAVOS-UHFFFAOYSA-N
Synonyms: 3618-11-9, SCHEMBL304084, SCHEMBL446407, SCHEMBL973227, SCHEMBL973229, SCHEMBL973922, SCHEMBL975227, SCHEMBL1113085, SCHEMBL1113097, SCHEMBL1635236, SCHEMBL5413649, SCHEMBL29421045, DTXSID60957586
Theoretical properties:
molecular_formula: C9H16
molecular_weight: 124.22 g/mol
exact_mass: 124.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a partial list of molecules that contain 9 carbon atoms.
Compound: Tripdiolide
SMILES: O=C1OCC2=C1[C@@H](O)C[C@]3([C@H]2C[C@@H]4O[C@@]54[C@]36O[C@H]6[C@@H]7O[C@@]7([C@H]5O)C(C)C)C
InChIKey: PUJWFVBVNFXCHZ-SQEQANQOSA-N
Synonyms: Tripdiolide, 38647-10-8, Triptodiolide, 7VRC678RTA, NSC-163063, DTXSID401045708, Triptolide, 2-hydroxy-, (2beta)-, (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one, TRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE, 3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6,10-DIHYDROXY-8B-METHYL-6A-(1-METHYLETHYL)-, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS,10S)-, (2 beta)-2-hydroxytriptolide, ((3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno(4,5-b)furan-4-yl) acetate, (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo(11.7.0.02,4.02,9.05,7.09,11.014,18)icos-14(18)-en-17-one, RefChem:191877, DTXCID801527635, Tripdiolid, NSC163063, Triptolide, 2-hydroxy-, (2-beta)-, (2beta)-2-Hydroxytriptolide, UNII-7VRC678RTA, NSC 163063, PUJWFVBVNFXCHZ-SQEQANQOSA-N, Triptolide, 2-hydroxy-, (2.beta.)-, 2beta-Hydroxy-triptolide, Triptolide, (2.beta.)-, CHEBI:9740, CHEMBL486403, SCHEMBL14097791, GLXC-14302, AKOS040758654, FS-10135, FT137875, Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6,10-dihydroxy-8b-methyl-6a-(1- methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS,10S)-, C09202, H63809, Q15634170, (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one, (2S,5bS,6aS,7aS,8R,8aR,9aS,9bS,10aS,10bS)-2,8-dihydroxy-8a-isopropyl-10b-methyl-1,5,5b,6,6a,8,8a,9a,9b,10b-decahydrotris(oxireno)[2',3':4b,5; 2'',3'':6,7; 2''',3''':8a,9]phenanthro[1,2-c]furan-3(2H)-one
Theoretical properties:
molecular_formula: C20H24O7
molecular_weight: 376.4 g/mol
exact_mass: 376.15220310 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 27
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tripdiolide is an oxacycle.
chembl: TRIPDIOLIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tripdiolide is an anti-inflammatory isolate of Tripterygium wilfordii.
Compound: Triptolidenol
SMILES: O=C1OCC2=C1CC[C@]3([C@H]2C[C@@H]4O[C@@]54[C@]36O[C@H]6[C@@H]7O[C@@]7([C@H]5O)C(O)(C)C)C
InChIKey: APBNDXHFQWSYOS-KSYZUNFVSA-N
Synonyms: Triptolidenol, 15-Hydroxytriptolide, 8BBS7D4LA5, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one, TRIPTOLIDE, 15-HYDROXY-, CHEBI:132333, DTXSID60244206, Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10,-decahydro-6-hydroxy-6a-(1-hydroxy-1-methylethyl)-8b-methyl-, (3bS-(3balpha,4aalpha,5aR*,6beta,6abeta,7abeta,7balpha,8aR*,8bbeta))-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-(2-hydroxypropan-2-yl)-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-6A-(1-HYDROXY-1-METHYLETHYL)-8B-METHYLTRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE, TRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE, 3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-6A-(1-HYDROXY-1-METHYLETHYL)-8B-METHYL-, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS)-, TRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE, 3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-6A-(1-HYDROXY-1-METHYLETHYL)-8B-METHYL-, (3BS-(3B.ALPHA.,4A.ALPHA.,5AR*,6.BETA.,6A.BETA.,7A.BETA.,7B.ALPHA.,8AR*,8B.BETA.))-, (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo(11.7.0.02,4.02,9.05,7.09,11.014,18)icos-14(18)-en-17-one, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-(2-hydroxypropan-2-yl)-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno(6,7:8a,9:4b,5)phenanthro(1,2-c)furan-1(3H)-one, RefChem:192025, DTXCID20166697, TRISOXIRENO(4B,5:6,7:8A,9)PHENANTHRO(1,2-C)FURAN-1(3H)-ONE, 3B,4,4A,6,6A,7A,7B,8B,9,10-DECAHYDRO-6-HYDROXY-6A-(1-HYDROXY-1-METHYLETHYL)-8B-METHYL-, (3BS-(3BALPHA,4AALPHA,5AR*,6BETA,6ABETA,7ABETA,7BALPHA,8AR*,8BBETA))-, 99694-86-7, UNII-8BBS7D4LA5, CHEMBL4798681, SCHEMBL19255542, APBNDXHFQWSYOS-KSYZUNFVSA-N, EX-A14976, Q15634169
Theoretical properties:
molecular_formula: C20H24O7
molecular_weight: 376.4 g/mol
exact_mass: 376.15220310 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 27
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triptolidenol is a tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has a role as a plant metabolite. It is an epoxide, a secondary alcohol, a gamma-lactone and a tetracyclic diterpenoid.
chebi: A tetracyclic diterpenoid that is isolated from <em>Tripterygium wilfordii</em> and exhibits anti-inflammatory properties.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Triptolidenol is a bioactive diterpene created by Tripterygium wilfordii.
Compound: 1,4-Cycloheptadiene
SMILES: C1=CCCC=CC1
InChIKey: HQGYGGZHZWXFSI-UHFFFAOYSA-N
Synonyms: 1,4-Cycloheptadiene, 7161-35-5, DTXSID00221859, RefChem:73169, DTXCID80144350, HQGYGGZHZWXFSI-UHFFFAOYSA-N, Cyclohepta-1,4-diene, EFF73R8YGV, UNII-EFF73R8YGV, SCHEMBL24826, SCHEMBL359389, SCHEMBL385713, SCHEMBL728068, SCHEMBL835132, SCHEMBL7541517, SCHEMBL7545300, SCHEMBL7702061, AKOS024436715, Q1800352
Theoretical properties:
molecular_formula: C7H10
molecular_weight: 94.15 g/mol
exact_mass: 94.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,4-Cycloheptadiene is a highly flammable cycloalkene that occurs as a colorless clear liquid. It can form a yellow complex with palladium.
Compound: 5,6-Dimethylbenzimidazole
SMILES: n1c2c(cc(C)c(c2)C)[nH]c1
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
Synonyms: 5,6-Dimethylbenzimidazole, 582-60-5, 5,6-Dimethyl-1H-benzimidazole, Dimedazol, Dimedazole, Dimesol, 1H-Benzimidazole, 5,6-dimethyl-, Dimezol, dimethylbenzimidazole, Benzimidazole, 5,6-dimethyl-, 5,6-dimethyl-1H-1,3-benzodiazole, 553XI1DS20, NSC-68316, CHEBI:15890, DTXSID70870631, RefChem:528118, CHEBI:23809, DTXCID10818335, 209-488-1, 5,6-dimethyl-1H-benzo[d]imidazole, 5.6-Dimethylbenzimidazole, MFCD00005603, NSC 68316, 5,6-dimethyl-1H-benzoimidazole, CHEMBL351132, 5,6-dimethyl-1H-1,3-benzimidazole, F3145-1021, EINECS 209-488-1, BRN 0116595, DimezolDimedazol, UNII-553XI1DS20, Dimezol base, AI3-52806, Dimezol (VAN), Benzimidazole,6-dimethyl-, 5,6-dimethylbenzoimidazole, bmse000881, 5-23-06-00454 (Beilstein Handbook Reference), SCHEMBL312977, SCHEMBL416318, 1H-Benzimidazole,6-dimethyl-, orb1302534, SCHEMBL6365886, HMS1659L03, SMSSF-0053891, ALBB-021295, NSC68316, 5,6-Dimethylbenzimidazole, >=99%, BDBM50208872, EBC-14339, s3097, SBB004105, STK001228, AKOS000121551, AC-8359, CS-W018227, DB02591, HY-W017511, 5,6-DIMETHYLBENZIMIDAZOLE [MI], MSK166851-1000M, AS-10901, Cyanocobalamin /Vitamin B12 Impurity 18, SY037922, D1345, NS00015324, ST45038102, EN300-16463, C03114, F17509, AB00375938-02, F222607, 5,6-Dimethylbenzimidazole, purum, >=99.0% (NT), Q15269676, Z55928828, 5,6-Dimethylbenzimidazole Solution in Methanol, 1000ug/mL, B97E9041-BA87-4952-8BE7-E80B4E480262, InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11
Theoretical properties:
molecular_formula: C9H10N2
molecular_weight: 146.19 g/mol
exact_mass: 146.084398327 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 28.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5,6-dimethylbenzimidazole is a dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has a role as an Escherichia coli metabolite and a human metabolite.
chebi: A dimethylbenzimidazole carrying methyl substituents at positions 5 and 6.
chembl: DIMEDAZOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5,6-Dimethylbenzimidazole is a natural benzimidazole derivative.  
5,6-Dimethylbenzimidazole is biosynthesized from flavin mononucleotide by the enzyme 5,6-dimethylbenzimidazole synthase.
SMILES: o1c(ccc1)/C=N/C(/N=C/c2occc2)c3occc3
InChIKey: CYGDSXFTXXFMNI-OTYYAQKOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Inotodiol
SMILES: O[C@@H]1C([C@H]2[C@](C3=C([C@]4([C@]([C@@H]([C@@H]([C@H](O)CC=C(C)C)C)CC4)(C)CC3)C)CC2)(C)CC1)(C)C
InChIKey: KKWJCGCIAHLFNE-KFPHZHIMSA-N
Synonyms: Inotodiol, 35963-37-2, DTXSID10957379, (3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,5R,10S,13R,14R,17R)-17-((2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:148389, DTXCID601527641, (22R)-5alpha-Lanosta-8,24-diene-3beta,22-diol, CHEMBL449088, orb1705530, SCHEMBL24065966, GTPL14080, CE9A215, CHEBI:199329, AKOS040744638, DA-54334, MS-27970, HY-120149, CS-0077023, (22R)-Lanosta-8,24-diene-3beta,22-diol, E83702, (22R)-5|A-Lanosta-8,24-diene-3|A,22-diol, Q15634152
Theoretical properties:
molecular_formula: C30H50O2
molecular_weight: 442.7 g/mol
exact_mass: 442.381080833 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 32
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Inotodiol is a triterpenoid.
chembl: INOTODIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Inotodiol is an anti-inflammatory sterol isolated from Inonotus obliquus.
SMILES: O=c1oc(cc(c1-c2c(cc(O)c(c2)O)/C=C/c3oc(=O)c4[C@H](c5oc(=O)cc(c5)O)[C@H](Oc4c3)c6cc(O)c(O)cc6)O)/C=C/c7cc(O)c(O)cc7
InChIKey: KAEWYNFUJFCGQA-UPSVAIHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PHELLINSTATIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=c1oc(cc2c1C(c3oc(=O)cc(c3)O)C(c4cc(O)c(O)cc4)O2)/C=C/c5cc(O)c(O)cc5
InChIKey: CGMQDMKDINCGOB-DAFODLJHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.