JAZL/ChemGist-CHON huggingface dataset:
Compound: Xanthotoxol
SMILES: O=c1oc2c(O)c3occc3cc2cc1
InChIKey: JWVYQQGERKEAHW-UHFFFAOYSA-N
Synonyms: Xanthotoxol, 2009-24-7, 8-Hydroxypsoralen, Psoralen, 8-hydroxy-, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-, 9-hydroxyfuro[3,2-g]chromen-7-one, 8-Hydroxyfuranocoumarin, 9-Hydroxy-7H-furo(3,2-g)(1)benzopyran-7-one, 9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-, 8RL486L8A5, NSC-401269, CHEBI:15709, DTXSID50173910, 9-hydroxyfuro(3,2-g)chromen-7-one, 9-hydroxy-2H-furo(3,2-g)chromen-2-one, 9-hydroxy-2H-furo[3,2-g]chromen-2-one, RefChem:195184, DTXCID8096401, 217-923-1, 8-Hydroxypsoralene, 9-Hydroxy-7H-furo[3,2-g]chromen-7-one, XANTHOTOL, MFCD00017408, NSC401269, 6,7-Dihydroxy-5-benzofuranacrylic acid gamma-lactone, 5-Benzofuranacrylic acid, 6,7-dihydroxy-, gamma-lactone, 5-Benzofuranacrylic acid, 6,7-dihydroxy-, .delta.-lactone, 2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, .delta.-lactone, NSC 401269, Xanthotoxol (6CI), EINECS 217-923-1, BRN 0189491, 8-hydroxy-psoralen, 7H-Furo[3,2-g][1]benzopyran-7-one,9-hydroxy-, 8-Hydroxyanthotoxol, 8-hydroxyfurocoumarin, 8-hydroxyfurocoumarins, 9-hydroxy-furo[3,2-g]chromen-7-one, Xanthotol; Xanthotoxol, Xanthotoxol [M+H]+, Xanthotoxol (Standard), 8-hydroxyfuranocoumarins, an 8-hydroxyfurocoumarin, 7H-Furo[3, 9-hydroxy-, CHEMBL1192, 5-19-06-00014 (Beilstein Handbook Reference), MLS002472938, SCHEMBL499269, UNII-8RL486L8A5, orb1302307, orb3140011, MSK9199, HMS2267B05, HMS3886P18, HMS6018F06, BDBM50361378, HY-30152R, s9174, 9-hydroxyfurano[3,2-g]chromen-2-one, AKOS000276803, CCG-266594, CS-8023, EBC-251202, FX09864, NCGC00247457-01, AC-12979, AC-34294, BS-21947, HY-30152, SMR001397046, DB-045082, NS00026515, ST50308995, 9-Hydroxy-7H-furo[3,2-g]chromen-7-one #, C00841, H10450, AN-308/21259007, F862163, Q4021722, 9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 2-Propenoic acid,7-dihydroxy-5-benzofuranyl)-, .delta.-lactone, InChI=1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13
Theoretical properties:
molecular_formula: C11H6O4
molecular_weight: 202.16 g/mol
exact_mass: 202.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 59.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 251 - 252 °C
Descriptions:
pubchem: Xanthotoxol is an 8-hydroxyfurocoumarin.
chembl: XANTHOTOXOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Xanthotoxol is a furanocoumarin. It is one of the major active ingredients in Cnidium monnieri.
Compound: Fraxetin
SMILES: O=c1oc2c(O)c(O)c(OC)cc2cc1
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Synonyms: Fraxetin, 574-84-5, 7,8-Dihydroxy-6-methoxy-2H-chromen-2-one, 7,8-Dihydroxy-6-methoxycoumarin, 7,8-dihydroxy-6-methoxychromen-2-one, 7,8-Dihydroxy-6-methoxy-chromen-2-one, CD3GD44O3K, DTXSID00205992, CHEBI:5169, 6-methoxy-7,8-dihydroxycoumarin, RefChem:600389, DTXCID30128483, 209-376-2, 2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-, MFCD00006873, 7,8-Dihydroxy-6-methoxy-2H-1-benzopyran-2-one, 7,8-Dihydroxy-6-methoxy-2-benzopyrone, CHEMBL54909, Fraxetin (7,8-Dihydroxy-6-methoxycoumarin), UNII-CD3GD44O3K, 8-hydroxyscopoletin, EINECS 209-376-2, Fraxetin (Standard), Spectrum_001507, SpecPlus_000477, FRAXETIN [MI], Spectrum2_001639, Spectrum3_001842, Spectrum4_001686, Spectrum5_000332, Oprea1_735469, SCHEMBL43472, BSPBio_003224, Fraxetin, analytical standard, KBioGR_001952, KBioSS_001987, MLS002207123, DivK1c_006573, SPECTRUM1504069, SPBio_001737, MEGxp0_000506, orb1304860, orb3140480, SCHEMBL30010613, ACon0_001071, ACon1_000442, HY-N0580R, KBio1_001517, KBio2_001987, KBio2_004555, KBio2_007123, KBio3_002724, KUC106681N, HY-N0580, TNP00177, Coumarin, 7,8-dihydroxy-6-methoxy, BDBM50206215, CCG-38759, MSK164155, s9503, STL564671, Coumarin, 7,8-dihydroxy-6-methoxy-, AKOS000277991, EBC-615377, FD34754, 7,8-Dihydroxy-6-methoxycoumarin, 98%, NCGC00017270-01, NCGC00017270-02, NCGC00017270-03, NCGC00017270-04, NCGC00017270-05, NCGC00096046-01, NCGC00096046-02, NCGC00169075-01, NCGC00169075-02, AC-34572, AS-67313, SMR000112323, ST024715, SY231928, KSC-11-207-12, DB-050316, CS-0009115, NS00033734, 7,8-Dihydroxy-6-methoxy-2H-chromen-2-one #, C09265, F241168, SR-05000002449, Q-100662, SR-05000002449-1, BRD-K76587808-001-03-8, Q15410973, InChI=1/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H
Theoretical properties:
molecular_formula: C10H8O5
molecular_weight: 208.17 g/mol
exact_mass: 208.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fraxetin is a hydroxycoumarin that is 6-methoxycoumarin in which the hydrogens at positions 7 and 8 have been replaced by hydroxy groups. It has a role as an Arabidopsis thaliana metabolite, an antioxidant, an antimicrobial agent, an antibacterial agent, a hypoglycemic agent, a hepatoprotective agent, an anti-inflammatory agent, an apoptosis inhibitor and an apoptosis inducer. It is an aromatic ether and a hydroxycoumarin.
chebi: A hydroxycoumarin that is 6-methoxycoumarin in which the hydrogens at positions 7 and 8 have been replaced by hydroxy groups.
chembl: FRAXETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Fraxetin is an O-methylated coumarin. It can be found in Fraxinus rhynchophylla and seeds of Datura stramonium. Fraxin is a glucoside of fraxetin.
Compound: 6-MAPB
SMILES: o1c2c(ccc(c2)CC(NC)C)cc1
InChIKey: QLAAURQYEAEHBO-UHFFFAOYSA-N
Synonyms: 6-MAPB, 1354631-79-0, 4J6PD2FN87, 1-(1-benzofuran-6-yl)-N-methylpropan-2-amine, 1-(benzofuran-6-yl)-N-methylpropan-2-amine, (1-(benzofuran-6-yl)-N-methylpropan-2-amine), DTXSID301010102, 6-BENZOFURANETHANAMINE, N,.ALPHA.-DIMETHYL-, RefChem:104898, DTXCID101475091, 6-BENZOFURANETHANAMINE, N,ALPHA-DIMETHYL-, UNII-4J6PD2FN87, [1-(1-benzofuran-6-yl)propan-2-yl](methyl)amine, SCHEMBL24111276, SCHEMBL29646092, BM182117, PD045158, NS00017354, EN300-26891998
Theoretical properties:
molecular_formula: C12H15NO
molecular_weight: 189.25 g/mol
exact_mass: 189.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 25.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 6-MAPB (1-(benzofuran-6-yl)-N-methylpropan-2-amine) is an entactogen of the benzofuran family which is structurally related to 6-APB and MDMA. It is known to be a serotonin releasing agent and, unlike MDMA, a potent serotonin 5-HT1B receptor agonist. The drug is not known to have been widely sold as a "designer drug" but has been detected in analytical samples taken from individuals hospitalised after using drug combinations that included other benzofuran derivatives. 6-MAPB was first encountered as a novel designer drug in 2013 and described in the scientific literature in 2014. It was banned in the United Kingdom in June 2013, along with 9 other related compounds which were thought to produce similar effects.
Compound: 25D-Nbome
SMILES: O(c1c(cc(OC)c(c1)C)CCNCc2c(OC)cccc2)C
InChIKey: UTVHBNXCFSATDB-UHFFFAOYSA-N
Synonyms: 25D-Nbome, Cimbi-138, 7RET11HE13, RefChem:89921, 2c-D-Nbome, 1354632-02-2, 2-(2,5-Dimethoxy-4-methylphenyl)-N-(2-methoxybenzyl)ethanamine, UNII-7RET11HE13, 2,5-Dimethoxy-N-((2-methoxyphenyl)methyl)-4-methylbenzeneethanamine, 2-(2,5-dimethoxy-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine, Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-4-methyl-, 2,5-Dimethoxy-N-[(2-methoxyphenyl)methyl]-4-methylbenzeneethanamine, NBOMe-2C-D, SCHEMBL17287289, SCHEMBL29633059, SCHEMBL29633107, BDBM674338, DTXSID601014189, EEC63202, AKOS027447085, PD047556, NS00017234, US20240166618, Compound 25D-NBOMe, Q15409370, 2-(2,5-dimethoxy-4-methylphenyl)-N-(2-methoxybenzyl)ethan-1-amine, 2-(2,5-Dimethoxy-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine, 2,5-Dimethoxy-N-[(2-methoxyphenyl)methyl]-4-methylbenzeneethanamine - controlled substance
Theoretical properties:
molecular_formula: C19H25NO3
molecular_weight: 315.4 g/mol
exact_mass: 315.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 23
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 25D-NBOMe, also known as NBOMe-2C-D and "divination", is a derivative of the phenethylamine derived hallucinogen 2C-D. It acts in a similar manner to related compounds such as 25I-NBOMe, which is a potent agonist at the 5-HT2A receptor. 25D-NBOMe has been sold as a street drug since 2010 and produces similar effects in humans to related compounds such as 25I-NBOMe and 25C-NBOMe. It was banned as a Temporary Class Drug in the UK on 10 June 2013 after concerns about its recreational use.
Compound: 5-Mapdb
SMILES: O1c2c(cc(CC(NC)C)cc2)CC1
InChIKey: PLQTZOCLUHHCOI-UHFFFAOYSA-N
Synonyms: 5-Mapdb, 1-(2,3-Dihydrobenzofuran-5-yl)-N-methylpropan-2-amine, FS5Z21939Z, UNII-FS5Z21939Z, 5-Benzofuranethanamine, 2,3-dihydro-N,alpha-dimethyl-, 5-BENZOFURANETHANAMINE, 2,3-DIHYDRO-N,.ALPHA.-DIMETHYL-, RefChem:196893, 1354631-78-9, SCHEMBL29645981, SCHEMBL31108457, DTXSID601045392, PD047945, NS00017355, Q15405287
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-MAPDB, also known as 5-(2-(methylamino)propyl)-2,3-dihydrobenzofuran, is an entactogen of the dihydrobenzofuran family. It is structurally related to drugs like 5-APDB and 5-MAPB, which have similar effects to MDMA and have been used as recreational drugs. 5-MAPDB has been studied to determine its pharmacological activity, and was found to be a relatively selective serotonin releaser, though with weaker actions as a releaser of other monoamines and 5-HT2 receptor family agonist, similar to older compounds such as 5-APDB.
Compound: 6-Mapdb
SMILES: O1c2c(ccc(c2)CC(NC)C)CC1
InChIKey: ZKMVEORLSJXOBD-UHFFFAOYSA-N
Synonyms: 6-Mapdb, 1C25E596YG, 1-(2,3-Dihydrobenzofuran-6-yl)-N-methylpropan-2-amine, 1354631-81-4, UNII-1C25E596YG, SCHEMBL27197708, DTXSID301045393, 6-Benzofuranethanamine, 2,3-dihydro-N,alpha-dimethyl-, Q15405284, 6-BENZOFURANETHANAMINE, 2,3-DIHYDRO-N,.ALPHA.-DIMETHYL-
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 6-MAPDB, also known as 6-(2-(methylamino)propyl)-2,3-dihydrobenzofuran, is a chemical compound which may be an entactogen of the dihydrobenzofuran family. It is structurally related to drugs like 6-APDB and 6-MAPB, which have similar effects to MDMA and have been used as recreational drugs. 6-MAPDB has never been studied to determine its pharmacological activity, though it is the N-methyl derivative of 6-APDB which is known to be a selective serotonin releaser.
Compound: 16287-68-6
SMILES: O=C(OCC(O)C1OCC(C1O)O)CCCCCCCCCCC
InChIKey: LWZFANDGMFTDAV-UHFFFAOYSA-N
Synonyms: 16287-68-6, [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate, Span 20, Sorbitan laurate (INN), Sorbitan monolaurate (NF), Span 20 (TN), 1,4-anhydro-6-O-dodecanoyl-D-glucitol, Sorbester P12, NCGC00160357-01, Arlasel 20, Sorbitan laurate, INN, SCHEMBL3835, orb1705539, CHEMBL1706633, DTXSID70324260, CHEBI:169001, LWZFANDGMFTDAV-UHFFFAOYSA-N, Sorbitan monolaurate, BAN, USAN, 3,6-Anhydro-1-O-dodecanoylhexitol, LMFA07011017, NSC406169, NSC-406169, E493, LS-14690, NS00132713, ST50827458, Span20;Arlacel20;Sorbitanmonolaurate;Sorbitanmonododecanoate, [2-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] dodecanoate
Theoretical properties:
molecular_formula: C18H34O6
molecular_weight: 346.5 g/mol
exact_mass: 346.23553880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 14
heavy_atom_count: 24
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sorbitan laurate is a fatty acid ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: There are many cultural references to donkeys or asses, in myth, folklore and religion, in language and in literature.
Compound: SGY2L36FDU
SMILES: Oc1c(c(O)cc(c1)C(CCCCCC)(C)C)C2CC(CCC2)(C)C
InChIKey: WBSPBIRKSHKQQD-UHFFFAOYSA-N
Synonyms: SGY2L36FDU, UNII-SGY2L36FDU, O-1871, 2-(3,3-Dimethylcyclohexyl)-5-(1,1-dimethylheptyl)-1,3-benzenediol, 620964-96-7, O1871, 1,3-Benzenediol, 2-(3,3-dimethylcyclohexyl)-5-(1,1-dimethylheptyl)-, SCHEMBL14370556, DTXSID301045400, Q15409357
Theoretical properties:
molecular_formula: C23H38O2
molecular_weight: 346.5 g/mol
exact_mass: 346.287180451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: O-1871 is a potent cannabinoid agonist which was invented by Billy R Martin and Raj K Razdan at Organix Inc in 2002. It has a CB1 receptor affinity of 2.0 nM and a CB2 receptor affinity of 0.3 nM. Structurally, O-1871 is a cyclohexylphenol derivative related to CP 47,497, and so is illegal in some jurisdictions where CP 47,497 and its derivatives are banned. However the 3,3-dimethylcyclohexyl substituent of O-1871 can be replaced by various other groups, producing other potent compounds such as the cycloheptyl derivative O-1656 and the 2-adamantyl derivative O-1660, as well as the corresponding 3,5-dichlorophenyl derivative, which are not cyclohexylphenol derivatives.
SMILES: O=c1oc2c(c(OC/C=C(/CCC(O)C(O)(C)C)\C)c3ccoc3c2)cc1
InChIKey: IXZUPBUEKFXTSD-MDWZMJQESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: DIHYDROXYBERGAMOTTIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1-Nonylnaphthalene
SMILES: c12c(cccc1CCCCCCCCC)cccc2
InChIKey: AZLNHMGSTZDDIY-UHFFFAOYSA-N
Synonyms: 1-Nonylnaphthalene, Nonylnaphthalene, Naphthalene, 1-nonyl-, 27193-93-7, 3L1YW1X4QB, NSC 71416, 26438-26-6, EINECS 247-689-6, EINECS 248-313-3, UNII-3L1YW1X4QB, 1-N-NONYLNAPHTHALENE, AI3-14637, NSC-71416, RefChem:76643, DTXCID2037635, DTXSID3067285, 247-689-6, Naphthalene, nonyl-, SCHEMBL302934, SCHEMBL302935, SCHEMBL598700, SCHEMBL8377419, SCHEMBL29812882, AZLNHMGSTZDDIY-UHFFFAOYSA-N, DTXSID201031054, NS00028271, Q15410165
Theoretical properties:
molecular_formula: C19H26
molecular_weight: 254.4 g/mol
exact_mass: 254.203450829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 8
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Naphthalene is an organic compound with the chemical formula C10H8. It is a white crystalline solid with a characteristic odor that is detectable at concentrations as low as 0.08 ppm by mass. As an aromatic hydrocarbon, naphthalene's structure consists of a fused pair of benzene rings, making it a simple and rather symmetrical polycyclic aromatic hydrocarbon (PAH). It is the main ingredient of traditional mothballs.
Compound: Ailanthone
SMILES: O=C1C=C([C@@H]2C[C@H]3OC(=O)C[C@@H]4[C@]53[C@@H]([C@]2([C@@H]1O)C)[C@](OC5)(O)[C@H](O)C4=C)C
InChIKey: WBBVXGHSWZIJST-RLQYZCPESA-N
Synonyms: Ailanthone, 981-15-7, Ailantone, (1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione, DTXSID10913455, Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12alpha)-, (1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo(9.8.0.01,7.04,19.013,18)nonadec-14-ene-9,16-dione, RefChem:110297, DTXCID301342460, 13-Dehydrochaparrinone, (1R,2R,3aS,3a1S,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-8,11a-dimethyl-3-methylene-2,3,3a,4,7,7a,11,11a-octahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH,11bH)-dione, Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-, CHEBI:2522, CHEMBL161015, orb1296130, Ailanthone, >=98% (HPLC), SCHEMBL10734384, HY-N1943, MFCD01729487, s6885, AKOS032962054, EBC-611035, 2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-beta-dimethyl-3-methylene-1-alpha,2-beta,11-beta-trihydroxy-, DA-60860, MS-26104, CS-0018254, NS00094262, C08747, Q13923477, Z3251707588, 1beta,11alpha,12alpha-Trihydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione, (1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione, (1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-ene-9,16-dione, Picrasa-3,13(21)-dien-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.), Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12beta)-, TIX
Theoretical properties:
molecular_formula: C20H24O7
molecular_weight: 376.4 g/mol
exact_mass: 376.15220310 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 27
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ailanthone is a triterpenoid.
chembl: AILANTHONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ailanthone is a quassinoid allelochemical produced by the tree Ailanthus altissima (commonly known as tree of heaven). It is a key agent behind the tree's strong allelopathic effects, which inhibit the growth of competing plants by suppressing seed germination and disrupting root elongation. Native to China, Ailanthus altissima has become one of the worst invasive species in North America and Europe, where ailanthone is known to contribute significantly to its competitive spread.
SMILES: O=C(O)CCCC/C=C\CCCCCCCCCCC
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>cis</i>-isomer of octadec-6-enoic acid, a long-chain fatty acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 4-Aco-dalt
SMILES: O=C(Oc1c2c([nH]cc2CCN(CC=C)CC=C)ccc1)C
InChIKey: WRHFDIBXZYYCHO-UHFFFAOYSA-N
Synonyms: 4-Aco-dalt, 4-Acetyloxy-N,N-diallyltryptamine, 2Z8WS8Z4T1, UNII-2Z8WS8Z4T1, 1H-Indol-4-ol, 3-(2-(di-2-propen-1-ylamino)ethyl)-, 4-acetate, 1H-Indol-4-ol, 3-[2-(di-2-propen-1-ylamino)ethyl]-, 4-acetate, RefChem:198605, Dalcetin, 1445751-71-2, 3-(2-(Di(prop-2-en-1-yl)amino)ethyl)-1H-indol-4-yl acetate, SCHEMBL20970916, SCHEMBL29633131, DTXSID601045423, PD197667, Q15405281
Theoretical properties:
molecular_formula: C18H22N2O2
molecular_weight: 298.4 g/mol
exact_mass: 298.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 22
topological_polar_surface_area: 45.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-PrO-MET, also known as 4-propionyloxy-N-methyl-N-ethyltryptamine or as O-propionyl-4-HO-MET, is a psychedelic drug of the tryptamine and 4-hydroxytryptamine families related to 4-AcO-DMT (psilacetin). It is thought to be a prodrug of 4-HO-MET (metocin) similarly to 4-AcO-MET (metacetin). 4-PrO-MET was encountered online as a novel designer drug in August or September 2025. It is anecdotally claimed to produce more intense psychedelic visuals than psilocin (4-HO-DMT) but to be "less heavy" and to have good tolerability. 4-PrO-MET is not an explicitly controlled substance in the United States or in Canada.
Compound: 4-HO-DSBT
SMILES: Oc1c2c([nH]cc2CCN(C(CC)C)C(CC)C)ccc1
InChIKey: SMKFHUHBZWMALV-UHFFFAOYSA-N
Synonyms: 4-HO-DSBT, E943EL34UU, 4-Hydroxy-N,N-di-sec-butyltryptamine, UNII-E943EL34UU, 127507-01-1, 3-(2-(Di(butan-2-yl)amino)ethyl)-1H-indol-4-ol, SCHEMBL22612500, SCHEMBL29543840, DTXSID001045425, Q15405289, 3-[2-[Bis(1-methylpropyl)amino]ethyl]-1H-indol-4-ol
Theoretical properties:
molecular_formula: C18H28N2O
molecular_weight: 288.4 g/mol
exact_mass: 288.220163521 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-HO-DsBT, also known as 4-hydroxy-N,N-di-sec-butyltryptamine, is a tryptamine derivative which acts as a serotonin receptor agonist.