JAZL/ChemGist-CHON huggingface dataset:
Compound: AM-1714
SMILES: O=c1oc2c(c(O)cc(c2)C(CCCCCC)(C)C)c3c1ccc(c3)O
InChIKey: BWKBVEVEQOCSCF-UHFFFAOYSA-N
Synonyms: AM-1714, 335371-37-4, UNII-E3OY6PCU04, 6H-Dibenzo(b,d)pyran-6-one, 3-(1,1-dimethylheptyl)-1,9-dihydroxy-, E3OY6PCU04, CHEMBL429797, 1,9-dihydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one, 3-(1,1-Dimethylheptyl)-1,9-dihydroxy-6H-dibenzo[b,d]pyran-6-one, 6H-Dibenzo[b,d]pyran-6-one, 3-(1,1-dimethylheptyl)-1,9-dihydroxy-, BWKBVEVEQOCSCF-UHFFFAOYSA-N, orb1698505, SCHEMBL3298491, SCHEMBL29385133, SCHEMBL29929142, DTXSID801045362, 3-(1,1-dimethyl-heptyl)-1-9-dihydroxy-benzo(c)chromen-6-one, BDBM50228072, AKOS040750377, Q15408426, 1,9-dihydroxy-3-(2-methyloctan-2-yl)-6H-benzo[c]chromen-6-one, 1,9-dihydroxy-3-(1'',1''-dimethylheptyl)-6H-benzo[c]chromene-6-one
Theoretical properties:
molecular_formula: C22H26O4
molecular_weight: 354.4 g/mol
exact_mass: 354.18310931 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: AM-1714 (part of the AM cannabinoid series) is a drug that acts as a reasonably selective agonist of the peripheral cannabinoid receptor CB2, with sub-nanomolar affinity and 490x selectivity over the related CB1 receptor. In animal studies it has both analgesic and anti-allodynia effects. The 9-methoxy derivative AM-1710 has similar CB2 affinity but only 54x selectivity over CB1.
Compound: 695213-59-3
SMILES: O=C(NCc1ccccc1)c2c3c(cccc3)n(c2)CCCCC
InChIKey: OLACYTSBFXCDOH-UHFFFAOYSA-N
Synonyms: 695213-59-3, SDB-006, MM02A5A302, DTXSID501009997, 1-Pentyl-N-(phenylmethyl)-1H-indole-3-carboxamide, RefChem:1056259, DTXCID401436420, N-benzyl-1-pentyl-1H-indole-3-carboxamide, 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)-, N-benzyl-1-pentylindole-3-carboxamide, UNII-MM02A5A302, orb2283772, SCHEMBL29019201, SDP 006, OLACYTSBFXCDOH-UHFFFAOYSA-N, MFCD03856256, STK734901, AKOS001729980, (1-pentylindol-3-yl)-N-benzylcarboxamide, CS175173, DB-216199, ST4094610, NS00017630, 1H-Indole-3-carboxylic acid, 1-pentyl-, benzylamide, Q15410205, 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)-; SDB-006; N-Benzyl-1-pentyl-1H-indol-3-carboxamide
Theoretical properties:
molecular_formula: C21H24N2O
molecular_weight: 320.4 g/mol
exact_mass: 320.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 34 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: SDB-006 is a drug that acts as a potent agonist for the cannabinoid receptors, with an EC50 of 19 nM for human CB2 receptors, and 134 nM for human CB1 receptors. It was discovered during research into the related compound SDB-001 which had been sold illicitly as "2NE1". SDB-006 metabolism has been described in literature.
SMILES: O(N1C2=NC(C=CN2CC1C(=C)C)(C)C)C
InChIKey: RCNXAKUMTKVCLL-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C12H19N3O
molecular_weight: 221.30 g/mol
exact_mass: 221.152812238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 28.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL29836056
SMILES: O=c1oc2c(c3OC(C(c4cc(OC)c(O)c(c4)OC)Oc3c(c2)OC)CO)cc1
InChIKey: ITFXDKZROOJSKV-UHFFFAOYSA-N
Synonyms: SCHEMBL29836056, SCHEMBL29929535, Q15410230
Theoretical properties:
molecular_formula: C21H20O9
molecular_weight: 416.4 g/mol
exact_mass: 416.11073221 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Nitidine
SMILES: O1c2c(cc3ccc4c(c3c2)[n+](cc5cc(OC)c(cc45)OC)C)OC1
InChIKey: KKMPSGJPCCJYRV-UHFFFAOYSA-N
Synonyms: Nitidine, 6872-57-7, nitidine cation, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-, 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, NSC 146397, DTXSID60218846, 933301178Z, [1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, 2,3-dimethoxy-12-methyl-(1,3)benzodioxolo(5,6-c)phenanthridin-12-ium, RefChem:166027, DTXCID10141337, NCIMech_000542, Neuro_000081, [1,3]Dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium,2,3-dimethoxy-12-methyl-, CHEBI:7578, AC1L1IB4, oxynitdine, UNII-933301178Z, NITIDIN, NITIDINE ION, CHEMBL176008, orb1298576, SCHEMBL8014101, SCHEMBL31539472, BDBM50017566, CCG-35985, MFCD00238652, AKOS015904022, NCGC00482764-03, AC-34413, NCI60_000995, C09595, E80662, Q15425772, [1,3]Benzodioxolo[5,6-c]phenanthridinium,2,3-dimethoxy-12-methyl-, 2,3-Dimethoxy-12-methyl-9H-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, 2,3-Dimethoxy-12-methyl-9H-phenanthridino[4',3'-2,1]benzo[4,5-d]1,3-dioxolane
Theoretical properties:
molecular_formula: C21H18NO4+
molecular_weight: 348.4 g/mol
exact_mass: 348.12358306 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 26
topological_polar_surface_area: 40.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nitidine is a member of phenanthridines.
chembl: NITIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitidine is a benzophenanthridine alkaloid found in species of the genus Zanthoxylum , notably in Zanthoxylum nitidum. This compound has an anti-malarial activity.
SMILES: O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H]([C@@H](/C=C/[C@H](C(C)C)CC)C)CC4)(C)CC3)=CC2)(C)CC1
InChIKey: JZVFJDZBLUFKCA-FXIAWGAOSA-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: 111-33-1
SMILES: N(CCCNC)C
InChIKey: UQUPIHHYKUEXQD-UHFFFAOYSA-N
Synonyms: 111-33-1, N,N'-Dimethyl-1,3-propanediamine, N,N'-Dimethylpropane-1,3-diamine, 1,3-Propanediamine, N,N'-dimethyl-, 1,3-Propanediamine, N1,N3-dimethyl-, DTXSID8059398, RefChem:821922, DTXCID3033193, 203-859-1, N1,N3-Dimethylpropane-1,3-diamine, 1,3-Bis(methylamino)propane, n,n'-dimethyl-1,3-propylenediamine, N1,N3-Dimethyl-1,3-propanediamine, MFCD00008292, CY959B4RZ2, methyl[3-(methylamino)propyl]amine, N,N inverted exclamation marka-Dimethyl-1,3-propanediamine, N,N'-Dimethylpropanediamine;N,N'-Dimethyltrimethylenediamine; N1,N3-Dimethylpropane-1,3-diamine, EINECS 203-859-1, N,N'-Dimethyltrimethylenediamine, 2,6-Diazaheptane, N,N'-Dimethyl-1,3-diaminopropane, N-(3-methylaminopropyl)-N-methylamine, UNII-CY959B4RZ2, SCHEMBL148461, CHEMBL174776, SCHEMBL1011797, SCHEMBL2186333, SCHEMBL6489254, SCHEMBL7769006, N,N3-dimethylpropane-1,3-diamine, n,n'-dimethyl-1, 3-propanediamine, N,N'-dimethyl-1,3-propan diamine, N,N'-dimethyl-1,3-propane diamine, N,N/'-Dimethyl-1,3-propanediamine, N,N\'-Dimethyl-1,3-propanediamine, AKOS005289624, AS-11484, N,N'-Dimethyl-1,3-propanediamine, 97%, N~1~,N~3~-Dimethylpropane-1,3-diamine, D3811, NS00020728, EN300-93444, D90229, F236622, N,N'-Dimethyl-1,3-propanediamine, >98.0%(GC), Q15425809, 1,3-Bis(methylamino)propane, N,N'-Dimethyltrimethylenediamine
Theoretical properties:
molecular_formula: C5H14N2
molecular_weight: 102.18 g/mol
exact_mass: 102.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 7
topological_polar_surface_area: 24.1 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: 33+1⁄3 (Thirty-Three and a Third) is a series of books with its first installation in 2003, and is published by Bloomsbury Publishing since 2010. The books are about albums from various musical genres. As of 2025, 196 books have been published in the main series. Six additional series have been published, all of them specific to a region except for one about music genres.
Compound: 2-(1H-indol-3-yl)-N,N-dimethylethanamine oxide
SMILES: [O-][N+](CCc1c2c(cccc2)[nH]c1)(C)C
InChIKey: FSRSWKRQDYWUFG-UHFFFAOYSA-N
Synonyms: 2-(1H-indol-3-yl)-N,N-dimethylethanamine oxide, RefChem:451457, 889-259-6, Dimethyltryptamine-N-oxide, 948-19-6, N,N-DMT N-oxide, N,N-Dimethyltryptamine N-oxide, N,N-dimethyl N-oxide-1H-indole-3-ethanamine, N,N-Dimethyltryptamine Oxide, N,N-Dimethyltryptamine N-oxide; N,N-dimethyl N-oxide-1H-indole-3-ethanamine, NN-DMT N-oxide, GMX9BNT3VX, Dimethyltryptamine N-oxide, n,n-dimethyltryptamine-n-oxide, SCHEMBL5039561, CHEMBL1779164, DTXSID001024770, HY-W576312, H53667, 3-(2-(Dimethylamino)ethyl)-1H-indole 1-oxide, 1H-Indole-3-ethanamine, N,N-dimethyl-, N-oxide, 2-(1H-indol-3-yl)-N,N-dimethyl-ethanamine oxide, Q15410928
Theoretical properties:
molecular_formula: C12H16N2O
molecular_weight: 204.27 g/mol
exact_mass: 204.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 33.9 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: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).
Compound: Nardosinone
SMILES: O=C1C2=CCC[C@H]([C@@]2([C@@H]3C(C)(C)OO[C@@H]3C1)C)C
InChIKey: KXGHHSIMRWPVQM-JWFUOXDNSA-N
Synonyms: Nardosinone, 23720-80-1, 5VA93HYL8U, (3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one, DTXSID50946520, 1,3a,4,7,8,9,9a,9b-Octahydro-1,1,9,9a-tetramethyl-5H-naphtho(2,1c)(1,2)dioxol-5-one, (3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho(2,1-c)dioxol-5-one, RefChem:164845, DTXCID501374803, MFCD21363103, (3aR,9R,9aR,9bS)-1,1,9,9a-Tetramethyl-3a,4,7,8,9,9a-hexahydro-1H-naphtho[2,1-c][1,2]dioxol-5(9bH)-one, Nardosinon, [3aR-(3aa,9a,9aa,9ba)]-1,3a,4,7,8,9,9a,9b-Octahydro-1,1,9,9a-tetramethyl-5H-Naphtho[2,1-c][1,2]dioxol-5-one; Nardosinon, (3ar,9r,9ar,9bs)-1,1,9,9a-tetramethyl-1,3a,4,7,8,9,9a,9b-octahydro-5h-naphtho[2,1-c][1,2]dioxol-5-one, Nardosinone (Standard), UNII-5VA93HYL8U, orb1300191, orb3139878, CHEMBL1933702, SCHEMBL28003089, HY-N0380R, HMS3886H16, HY-N0380, s9093, AKOS026674260, CCG-266967, EBC-617331, FN73909, (3AR,9R,9AR,9BS)-1,1,9,9A-TETRAMETHYL-1H,3AH,4H,5H,7H,8H,9H,9AH,9BH-NAPHTHO[2,1-C][1,2]DIOXOL-5-ONE, AC-34250, AS-82734, DA-65937, CS-0008922, Q15425798, (3aR,9R,9aR,9bS)-1,3a,4,7,8,9,9a,9b-Octahydro-1,1,9,9a-tetramethyl-5H-naphtho[2,1-c][1,2]dioxol-5-one, 5H-Naphtho[2,1-c][1,2]dioxol-5-one, 1,3a,4,7,8,9,9a,9b-octahydro-1,1,9,9a-tetramethyl-, (3aR,9R,9aR,9bS)-, 5H-Naphtho[2,1-c][1,2]dioxol-5-one, 1,3a,4,7,8,9,9a,9b-octahydro-1,1,9,9a-tetramethyl-, [3aR-(3aalpha,9alpha,9aalpha,9balpha)]-
Theoretical properties:
molecular_formula: C15H22O3
molecular_weight: 250.33 g/mol
exact_mass: 250.15689456 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NARDOSINONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nardosinone is a sesquiterpene and chemical constituent of Nardostachys jatamansi. In in vitro studies, the compound has demonstrated concentration-dependent enhancement of bucladesine and staurosporine-induced neurite outgrowth. Nardosinone has similarly been demonstrated to enhance NGF-mediated neurite outgrowth and synaptogenesis from PC12D cells.
Additionally, nardosinone has demonstrated cytotoxic activity against cultured P-388 lymphocytic leukemia cells.
Compound: citropten
SMILES: O=c1oc2c(c(OC)cc(c2)OC)cc1
InChIKey: NXJCRELRQHZBQA-UHFFFAOYSA-N
Synonyms: citropten, 5,7-Dimethoxycoumarin, 487-06-9, Limettin, 5,7-dimethoxychromen-2-one, JWE1QQ247N, NSC-102793, RefChem:528261, 207-646-4, 5,7-Dimethoxy-2H-chromen-2-one, Citroptene, Limetin, Citraptene, 2H-1-Benzopyran-2-one, 5,7-dimethoxy-, 5,7-Dimethoxy-2-benzopyrone, 5,7-Dimethoxy-chromen-2-one, 5,7-Dimethoxy-2H-1-benzopyran-2-one, COUMARIN, 5,7-DIMETHOXY-, MFCD00006870, NSC 102793, 5,7-dimethoxy-coumarin, MLS002703744, 5,7-Dimethoxycoumarin;Limettin, DTXSID1041421, NSC102793, Coumarin,7-dimethoxy-, 5,7-Dimethoxy-2H-1-benzo-pyran-2-one, 5,7-Dimethyloxy-2H-1-benzopyran-2-one, 2H-1-Benzopyran-2-one,7-dimethoxy-, SMR000112321, CCRIS 3595, EINECS 207-646-4, UNII-JWE1QQ247N, BRN 0187066, AI3-36094, Citropten (Standard), Spectrum_000243, 5, 7-Dimethoxycoumarin, Coumarin derivative, 2a, LIMETTIN [MI], Spectrum2_000814, Spectrum3_001398, Spectrum4_000781, Spectrum5_001348, BSPBio_003016, KBioGR_001222, KBioSS_000723, 5-18-03-00199 (Beilstein Handbook Reference), MLS002207304, MLS002472928, Citropten, analytical standard, DivK1c_000391, SCHEMBL516577, SPECTRUM1500707, SPBio_000707, 5,7-Dimethoxycoumarin, 98%, CHEMBL481049, orb1304930, orb3140423, DTXCID9021421, SCHEMBL29425178, BDBM93217, HMS501D13, HY-N7085R, KBio1_000391, KBio2_000723, KBio2_003291, KBio2_005859, KBio3_002236, NXJCRELRQHZBQA-UHFFFAOYSA-, DIMETHOXYCOUMARIN, 5,7-, WLZ4668, CHEBI:113528, NINDS_000391, HMS1921E18, HMS2268I06, HMS5084J09, HY-N7085, Tox21_300942, CCG-40277, EBC-44419, MSK164126, NSC217987, s5143, STL193281, AKOS015915990, CS-W015331, FD66962, NSC-217987, SDCCGMLS-0066597.P001, IDI1_000391, s11976, NCGC00094841-01, NCGC00094841-02, NCGC00094841-03, NCGC00094841-04, NCGC00178344-01, NCGC00254844-01, AC-20780, AC-34193, AS-63137, CAS-487-06-9, SY231856, DB-051575, NS00031817, ST50319835, EN300-9540141, 10.14272/NXJCRELRQHZBQA-UHFFFAOYSA-N.1, AQ-358/43417403, F791140, SR-05000002446, doi:10.14272/NXJCRELRQHZBQA-UHFFFAOYSA-N.1, Q3599218, SR-05000002446-1, BRD-K78612426-001-02-6, BRD-K78612426-001-05-9, InChI=1/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
Theoretical properties:
molecular_formula: C11H10O4
molecular_weight: 206.19 g/mol
exact_mass: 206.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 147 °C
Descriptions:
pubchem: 5,7-dimethoxy-1-benzopyran-2-one is a member of coumarins.
chembl: CITROPTEN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Citropten is a natural organic compound with the molecular formula C11H10O4.  It is found in the essential oils of citrus such as lime, lemon, and bergamot.
SMILES: O=C1/C(/C(O)=CC(=C1)O)=C/C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO
InChIKey: VOWKJMFKRCLSJJ-BFYJNFCASA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=c1oc2c(c(OC/C=C(/CCC=C(C)C)\C)cc(c2)OC)cc1
InChIKey: WXUOSNJWDJOHGW-XNTDXEJSSA-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: Bergaptol
SMILES: O=c1oc2c(c(O)c3ccoc3c2)cc1
InChIKey: GIJHDGJRTUSBJR-UHFFFAOYSA-N
Synonyms: Bergaptol, 486-60-2, 5-Hydroxypsoralen, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one, 5-Hydroxyfuranocoumarin, 4-hydroxyfuro[3,2-g]chromen-7-one, KTC8ANI30F, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-, NSC-341958, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-, CHEBI:17377, DTXSID40197564, 4-Hydroxy-7H-furo(3,2-g)chromen-7-one, 4-hydroxyfuro(3,2-g)chromen-7-one, 5-hydroxy-2H-furo(3,2-g)chromen-2-one, 5-hydroxy-2H-furo[3,2-g]chromen-2-one, RefChem:119056, DTXCID00120055, 4-Hydroxybergapten, Psoralin, 5-hydroxy-, MFCD00210479, 5-Hydroxy-6,7-furanocoumarin, NSC341958, 4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, CHEMBL242711, 5-Hydroxypsoralen;4-Hydroxybergapten, 4-oxidanylfuro[3,2-g]chromen-7-one, UNII-KTC8ANI30F, NSC 341958, Bergaptols, 5-Hydroxyfurocoumarin, Bergaptol (Standard), 5-HYDROXY-PSORALIN, 7H-Furo[3, 4-hydroxy-, BSPBio_002390, MLS002472898, Bergaptol, analytical standard, SCHEMBL194016, SPECTRUM1505137, orb1304669, SCHEMBL31097369, WLZ4665, HMS2270B20, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI), CS-M0862, BDBM50209569, HY-76316R, s9442, 4-Hydroxybergapten; 5-Hydroxypsoralen, 5-hydroxyfurano[3,2-g]chromen-2-one, AKOS022646985, CCG-266595, EBC-157200, FB18556, NCGC00096026-01, NCGC00096026-02, NCGC00178678-01, AC-34217, AS-56064, DA-05525, HY-76316, SMR001397009, SY075840, ST50331454, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one #, 4-Hydroxy7H-furo[3,2-g][1]benzopyran-7-one, C00758, SR-05000002443, 4-hydroxy-7H-furo[3,2-g]chromen-7-one [M+H]+, Q3638533, SR-05000002443-1, BRD-K36383661-001-01-1, Z1509594645, {7H-Furo[3,} {2-g][1]benzopyran-7-one,} 4-hydroxy-, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one (ACD/Name 4.0), 8B6
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:
Descriptions:
pubchem: Bergaptol is a member of psoralens and a 5-hydroxyfurocoumarin. It is a conjugate acid of a bergaptol(1-).
chembl: BERGAPTOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Bergaptol is a natural furanocoumarin with the molecular formula C11H6O4. It is found in the essential oils of citrus including lemon and bergamot.
Compound: Compound NJ2
SMILES: [o+]1c2c(c3OC(c4cc(O)c(O)cc4)C(O)Cc3c(c2)O)c(C(=O)O)c5c1cc(O)c6c5OC(c7cc(O)c(O)cc7)C(O)C6
InChIKey: VVMHZAVGHYVZHM-UHFFFAOYSA-O
Synonyms: Compound NJ2, Q15410925
Theoretical properties:
molecular_formula: C32H25O13+
molecular_weight: 617.5 g/mol
exact_mass: 617.12951585 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 45
topological_polar_surface_area: 219 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Compound NJ2 is a xanthylium yellowish pigment found in wine.
In model solutions, colorless compounds, such as catechin, can give rise to new types of pigments. The first step is the formation of colorless dimeric compounds consisting of two flavanol units linked by carboxy-methine bridge. This is followed by the formation of xanthylium salt yellowish pigments and their ethyl esters, resulting from the dehydration of the colorless dimers, followed by an oxidation process. The loss of a water molecule takes place between two A ring hydroxyl groups of the colorless dimers.
Compound: 2,6-DIMETHYLNAPHTHALENE
SMILES: c12c(cc(C)cc1)ccc(c2)C
InChIKey: YGYNBBAUIYTWBF-UHFFFAOYSA-N
Synonyms: 2,6-DIMETHYLNAPHTHALENE, 581-42-0, Naphthalene, 2,6-dimethyl-, 2,6-DMN, DTXSID0029187, 76U29QW3FM, C14330, NSC-36852, J45.113D, DTXCID309187, CHEBI:34251, RefChem:445727, 209-464-0, 2,6-Dimethyl-naphthalene, MFCD00004120, 2,6-dimethyl-naphtalene, CHEMBL194983, 96789-56-9, UNII-76U29QW3FM, Naphthalene, 2,6-dimethyl-; 2,6-Dimethylnaphthalene; NSC 36852, EINECS 209-464-0, NSC 36852, Naphthalene,dimethyl-, Naphthalene, 2,6-(or 2,7)-dimethyl-, 2.6-dimethylnaphthalene, AI3-01876, BIDD:ER0559, SCHEMBL308248, SCHEMBL667256, SCHEMBL667864, SCHEMBL1178667, SCHEMBL2162054, SCHEMBL6748027, 2,6-Dimethylnaphthalene, 99%, SCHEMBL29389285, NSC36852, Tox21_200260, BDBM50159257, SBB061146, STL507993, AKOS015842594, CS-W017996, FD30070, FD59814, Dimethylnaphthalene (mixture of isomers), NCGC00248581-01, NCGC00248581-02, NCGC00257814-01, CAS-581-42-0, LS-14057, SY051581, DB-047460, D0751, NS00007634, ST51047202, F049878, Q-102015, Q2250787, F0001-1516, Dimethylnaphthalene (technical) 10 microg/mL in Cyclohexane
Theoretical properties:
molecular_formula: C12H12
molecular_weight: 156.22 g/mol
exact_mass: 156.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,6-dimethylnaphthalene is a dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has a role as an environmental contaminant.
chebi: A dimethylnaphthalene carrying methyl groups at positions 2 and 6.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,6-Dimethylnaphthalene (2,6-DMN) is a polycyclic aromatic hydrocarbon. It is one of the ten dimethylnaphthalene isomers, which are derived from naphthalene by the addition of two methyl groups.
SMILES: O=C(O)/C(/c1c(O)c(OC)cc(c1)/C=C/C(=O)O)=C/c2cc(OC)c(O)cc2
InChIKey: DEPVSDIYICBTJE-SITOFEAGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'.
SMILES: O=C(O)/C=C/c1cc(OC)c(O)c(c1)/C=C/c2cc(OC)c(O)cc2
InChIKey: SLIMCXCSQXYCGL-JENUQAQBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxycinnamic acid that is (2<i>E</i>)-3-phenylprop-2-enoic acid in which the hydrogens at positions 3, 4 and 5 are replaced by 2-(4-hydroxy-3-methoxyphenyl)ethenyl, hydroxy and methoxy groups, respectively. It is a natural product found in maize bran which exhibits antifungal activities against several fungal and oomycete pathogens including <em>Sclerotinia sclerotiorum</em>, <em>Alternaria solani</em>, and <em>Phytophthora sojae</em>. It inhibits β-1,3-glucan synthesis in cells walls resulting in rapid cell lysis.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.