JAZL/ChemGist-CHON huggingface dataset:
Compound: Sinococuline
SMILES: O(c1c(O)c2c(C[C@@H]3NCC[C@@]24C3=C(OC)[C@@H](O)[C@H](C4)O)cc1)C
InChIKey: MFKPWBJXKCSPGK-KNORBDTNSA-N
Synonyms: Sinococuline, 109351-36-2, (6beta,7beta,9alpha,13alpha)-8,14-Didehydro-3,8-dimethoxymorphinan-4,6,7-triol, J5624PB437, DTXSID00911127, (1S,9S,12S,13S)-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-3,12,13-triol, FK-1000, Morphinan-4,6,7-triol, 8,14-didehydro-3,8-dimethoxy-, (6beta,7beta,9alpha,13alpha)-, (1S,9S,12S,13S)-4,11-dimethoxy-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5,10-tetraene-3,12,13-triol, RefChem:183164, DTXCID201340166, CHEMBL524026, (-)-Sinococuline, ALKALOID FK1000, SCHEMBL166476, orb1680472, SCHEMBL30619685, UNII-J5624PB437, BDBM50260779, HY-N11096, AKOS040763319, DA-77854, F92832, Q15427859, 3,8-Dimethoxy-9alpha,13alpha-8,14-didehydromorphinan-4,6beta,7beta-triol, (6|_,7|_,9|_,13|_)-8,14-Didehydro-3,8-dimethoxymorphinan-4,6,7-triol, (1S,9S,12S,13S)-4,11-DIMETHOXY-17-AZATETRACYCLO(7.5.3.0^(1,10).0^(2,7))HEPTADECA-2(7),3,5,10-TETRAENE-3,12,13-TRIOL, (6.BETA.,7.BETA.,9.ALPHA.,13.ALPHA.)-8,14-DIDEHYDRO-3,8-DIMETHOXYMORPHINAN-4,6,7-TRIOL, MORPHINAN-4,6,7-TRIOL, 8,14-DIDEHYDRO-3,8-DIMETHOXY-, (6.BETA.,7.BETA.,9.ALPHA.,13.ALPHA.)-
Theoretical properties:
molecular_formula: C18H23NO5
molecular_weight: 333.4 g/mol
exact_mass: 333.15762283 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 91.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SINOCOCULINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sinococuline is a bioactive alkaloid found in Cocculus trilobus.
Compound: Curzerenone
SMILES: O=C1c2c(occ2C)C[C@@]([C@H]1C(=C)C)(C=C)C
InChIKey: ZVMJXSJCBLRAPD-ZFWWWQNUSA-N
Synonyms: Curzerenone, 20493-56-5, 4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, trans-, UNII-G4VCU0HQA2, G4VCU0HQA2, 4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6R)-rel-, (5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one, DTXSID40174471, Zedoarone, 4(5H)-Benzofuranone, 6,7-dihydro-5?-isopropenyl-3,6?-dimethyl-6-vinyl-, (5R,6R)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinyl-6,7-dihydrobenzofuran-4(5H)-one, 4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, 4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6R)-, RefChem:128957, DTXCID2096962, 6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one, 6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one, ZVMJXSJCBLRAPD-ZFWWWQNUSA-N, (5R,6R)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one, curcumone, Curzerenone C, orb1684673, CHEBI:80812, HY-N3651, MFCD09837820, MSK167724, AKOS040760357, EBC-618522, DA-72430, CS-0023998, C16943, E88815, Q15410911, (5R,6R)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one, (5R,6R)-6-Ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-6,7-dihydro-1-benzofuran-4(5H)-one, (5R,6R)-3,6-dimethyl-5-(prop-1-en-2-yl)-6-vinyl-6,7-dihydrobenzofuran-4(5H)-one/(5S,6S)-3,6-dimethyl-5-(prop-1-en-2-yl)-6-vinyl-6,7-dihydrobenzofuran-4(5H)-one, Curzerenone(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
Theoretical properties:
molecular_formula: C15H18O2
molecular_weight: 230.30 g/mol
exact_mass: 230.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 30.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Curzerenone is a monoterpenoid.
wikipedia: Curzerenone is an antimicrobial isolate of Lindera pulcherrima.
Compound: 13657-68-6
SMILES: O=C1[C@H](C(C)C)CC(=O)[C@H](CCC=C(C1)C)C
InChIKey: KDPFMRXIVDLQKX-STQMWFEESA-N
Synonyms: 13657-68-6, CHEMBL113942
Theoretical properties:
molecular_formula: C15H24O2
molecular_weight: 236.35 g/mol
exact_mass: 236.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a partial list of molecules that contain 15 carbon atoms.
Compound: (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
SMILES: o1c2c(CC(C(=C)C)[C@@](C2)(C=C)C)c(c1)C
InChIKey: HICAMHOOTMOHPA-AWKYBWMHSA-N
Synonyms: (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran, Q15410912
Theoretical properties:
molecular_formula: C15H20O
molecular_weight: 216.32 g/mol
exact_mass: 216.151415257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Curzerene is a volatile, aromatic terpenoid found in many herbs and spices, such as Curcuma zeodaria. It is a bioactive isolate of Caribbean corals and is also found in myrrh. More specifically it has been found to make up a significant portion - 12.97% - of the smoke produced from burning Commiphora myrrha oleo gum resin.  It is also a major component of myrrh oil, which has been shown in vitro to possess anti-inflammatory properties at sub-toxic by inhibiting the production of the inflammatory cytokine IL-6 by human gingival fibroblasts. Anecdotal evidence exists to support the anti-inflammatory effect of myrrh oil.
Curzerene represents 13.7% of the essential oil extracted from Smyrnium olusatrum, which has demonstrated significant antimicrobial activity in vitro.
Compound: 3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one
SMILES: O=C1C(=C(C)C)CC=C(CCC=C(C1)C)C
InChIKey: CAULGCQHVOVVRN-UHFFFAOYSA-N
Synonyms: 3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one, 3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (Z,E)-, 32663-51-7, DTXSID10275782, RefChem:272491, DTXCID30227162, SCHEMBL6387694, CAULGCQHVOVVRN-UHFFFAOYSA-N, AKOS030242668, 10-isopropylidene-3,7-dimethyl-cyclodeca-3,7-dien-1-one, 3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one, (E,E)-Germacra-3,7(11),9-trien-6-one, trans,trans-3,7-Dimethyl-10-isopropylidene-3,7-cyclodecadien-1-one
Theoretical properties:
molecular_formula: C15H22O
molecular_weight: 218.33 g/mol
exact_mass: 218.167065321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A germacrane sesquiterpenoid that has formula C<small><sub>15</sub></small>H<small><sub>22</sub></small>O. It is a natural product found in traditional medicinal plants of the family <em>Zingiberaceae</em>. The compound exhibits a range of pharmacological activities including anti-inflammatory, anticancer, antiviral, anti-androgenic, antioxidant, antimicrobial, antifungal, neuroprotective and insecticidal activities.
SMILES: O=C(OC[C@H](O)[C@H](O)COC(=O)/C(=N\O)/Cc1ccc(O)cc1)/C(=N\O)/Cc2ccc(O)cc2
InChIKey: BXRQJOBHKCDAJW-KMMADPOHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ASPERGILLUSOL A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Isoboldine
SMILES: O(c1c(O)c2-c3c(cc(O)c(c3)OC)C[C@H]4c2c(c1)CCN4C)C
InChIKey: LINHZVMHXABQLB-ZDUSSCGKSA-N
Synonyms: Isoboldine, (+)-Isoboldine, 3019-51-0, d-Isoboldine, (S)-Isoboldine, (S)-(+)-Isoboldine, M002E511AJ, 6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy-, DTXSID301045612, (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol, 4H-Dibenzo(de,g)quinoline-1,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-, (S)-, NSC-113983, 4H-Dibenzo[de,g]quinoline-1,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-, (S)-, (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1,9-diol, RefChem:40027, DTXCID301527535, Isoteolin, Isoteoline, Izoteolin, UNII-M002E511AJ, NSC 113983, AI3-27548, 6a.alpha.-Aporphine-1,9-diol, 2,10-dimethoxy-, TNP00331, ST057702, N-Methyllaurelliptine, ISOBOLDINE , (+)-, CHEBI:5986, CHEMBL462880, orb1680650, SCHEMBL12140647, SCHEMBL29486797, SCHEMBL29700583, LINHZVMHXABQLB-ZDUSSCGKSA-N, HY-N9794, NSC785158, AKOS024282718, NSC-785158, 4H-Dibenzo(de,g)quinolinediol, 5,6,6a,7-tetrahydro-2,9(or 2,10)-dimethoxy-6-methyl-, (S)-, NCGC00017381-01, NCGC00017381-02, NCGC00142559-01, 95508-61-5, DA-64522, 2,10-Dimethoxy-6aalpha-aporphine-1,9-diol, CS-0203854, NS00094102, C09541, Q15426252, 2,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol #, 4H-DIBENZO(DE,G)QUINOLINE-1,9-DIOL, 5,6,6A,7-TETRAHYDRO-2,10-DIMETHOXY-6-METHYL-, (6AS)-
Theoretical properties:
molecular_formula: C19H21NO4
molecular_weight: 327.4 g/mol
exact_mass: 327.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isoboldine is an aporphine alkaloid.
chembl: ISOBOLDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isoteolin is an antihypertensive and psychoactive chemical.
Compound: 15995-42-3
SMILES: NCC(CN)(CN)C
InChIKey: UGDSCHVVUPHIFM-UHFFFAOYSA-N
Synonyms: 15995-42-3, 2-(Aminomethyl)-2-methyl-1,3-propanediamine, DTXSID60403952, RefChem:84559, DTXCID30354806, 621-004-4, 2-(aminomethyl)-2-methylpropane-1,3-diamine, 1,1,1-Tris(aminomethyl)ethane, 1,3-Propanediamine, 2-(aminomethyl)-2-methyl-, SCHEMBL712414, SCHEMBL7718952, UGDSCHVVUPHIFM-UHFFFAOYSA-N, MFCD00801047, AKOS006342350, SY486712, EN300-1425622, Q15410166, 2-(Aminomethyl)-2-methyl-1,3-propanediamine, >=95.0% (GC)
Theoretical properties:
molecular_formula: C5H15N3
molecular_weight: 117.19 g/mol
exact_mass: 117.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 78.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Most Ancient and Most Noble Order of the Thistle was founded in 1687. Dates shown are for election or installation. Probably incomplete.
Compound: 2,4-DINITROANISOLE
SMILES: O=[N+]([O-])c1c(OC)ccc(c1)[N+](=O)[O-]
InChIKey: CVYZVNVPQRKDLW-UHFFFAOYSA-N
Synonyms: 2,4-DINITROANISOLE, 1-Methoxy-2,4-dinitrobenzene, 119-27-7, Dinitroanisole, 2,4-Dinitrophenyl methyl ether, Benzene, 1-methoxy-2,4-dinitro-, 2,4-Dinitrophenylmethyl ether, DTXSID9041366, NSC-8733, 1L0OD70295, DTXCID7021366, CHEBI:84559, NSC8733, RefChem:82565, 204-310-9, 2,4-Dinitroanisol, 1-Methoxy-2,4-dinitro-benzene, Anisole, 2,4-dinitro-, NSC 8733, 2,4-Nitroanisole, 2,4-Dinitro-1-methoxy-benzene, .alpha.-Dinitroanisole, MFCD00035745, Caswell No. 388A, alpha-Dinitroanisole, CCRIS 1803, EINECS 204-310-9, EPA Pesticide Chemical Code 037503, BRN 1881474, AI3-00184, UNII-1L0OD70295, WLN: WNR BO1 ENW, 4-06-00-01372 (Beilstein Handbook Reference), SCHEMBL397931, CHEMBL167820, SCHEMBL1356676, SCHEMBL2093800, SCHEMBL10548431, SCHEMBL29351649, Tox21_302199, BBL002781, SBB064930, STK389285, AKOS000121216, NCGC00255537-01, CAS-119-27-7, VS-01209, DB-041458, D0816, NS00020565, ST50410546, EN300-15564, C21159, Q209211, InChI=1/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H
Theoretical properties:
molecular_formula: C7H6N2O5
molecular_weight: 198.13 g/mol
exact_mass: 198.02767130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.000138 [mmHg]
Descriptions:
pubchem: 2,4-dinitroanisole is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive.
chebi: A member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen <em>para</em> to the methoxy group is replaced by a second nitro group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,4-Dinitroanisole (DNAN) is a low sensitivity organic compound.  It has an anisole (methoxybenzene) core, with two nitro groups (–NO2) attached.
It is not explosive itself unless it is mixed with other explosive chemicals in certain ratios. Compared with TNT it has only 90% of the explosive power and is less dense with a higher melting point.
Compound: 137328-52-0
SMILES: O=C(N[C@@H]1[C@H](O)CCC1)[C@H]2CN([C@@H]3Cc4cn(c5c4c([C@H]3C2)ccc5)C(C)C)C
InChIKey: IMSDOBUYDTVEHN-ILMFXRJHSA-N
Synonyms: 137328-52-0, orb1704398, SCHEMBL14908006, DTXSID20929769, Ergoline-8-carboxamide, N-(2-hydroxycyclopentyl)-6-methyl-1-(1-methylethyl)-, [8beta(1S,2R)]-, AKOS024456647, MS-33226, HY-103148, CS-0024663, (8beta)-N-[(1S,2R)-2-Hydroxycyclopentyl]-6-methyl-1-(1-methylethyl)ergoline-8-carboxamide, N-(2-Hydroxycyclopentyl)-6-methyl-1-(propan-2-yl)ergoline-8-carboximidic acid, N-[(1S,2R)-2-Hydroxycyclopentyl]-6-methyl-1-(propan-2-yl)ergoline-8beta-carboxamide, Ergoline-8-carboxamide, N-[(1S,2R)-2-hydroxycyclopentyl]-6-methyl-1-(1-methylethyl)-, (8beta)-
Theoretical properties:
molecular_formula: C24H33N3O2
molecular_weight: 395.5 g/mol
exact_mass: 395.25727730 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lysergamides, also known as ergoamides or as lysergic acid amides, are amides of lysergic acid (LA). They are ergolines, with some lysergamides being found naturally in ergot as well as other fungi. Lysergamides are notable in containing embedded phenethylamine and tryptamine moieties within their ergoline ring system.
The simplest lysergamides are ergine (lysergic acid amide; LSA) and isoergine (iso-lysergic acid amide; iso-LSA). In terms of pharmacology, the lysergamides include numerous serotonin and dopamine receptor agonists, most notably the psychedelic drug lysergic acid diethylamide (LSD) but also a number of pharmaceutical drugs like ergometrine, methylergometrine, methysergide, and cabergoline. Various analogues of LSD, such as the psychedelics ALD-52 (1A-LSD), ETH-LAD, LSZ, and 1P-LSD and the non-hallucinogenic 2-bromo-LSD (BOL-148), have also been developed. Ergopeptines like ergotamine, dihydroergotamine, and bromocriptine are also lysergamides, but with addition of a small peptide moiety at the amide. Close analogues of lysergamides that are not technically lysergamides themselves include lisuride, terguride, bromerguride, and JRT.
Lysergamides were first discovered and described in the 1930s.
Simplified or partial ergolines and lysergamides, such as NDTDI (8,10-seco-LSD), DEMPDHPCA, and N-DEAOP-NMT, are also known.
Compound: Hibifolin
SMILES: O=c1c(O)c(oc2c1c(O)cc(c2O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)O)-c4cc(O)c(O)cc4
InChIKey: KHVMAMXQPVHXTJ-ORYXKJSJSA-N
Synonyms: Hibifolin, 55366-56-8, JR6MS62GTB, DTXSID00203913, (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, RefChem:146399, DTXCID30126404, Hibifolin CRS, (2S,3S,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid, Gossypetin-8-glucuronide, C21H18O14, beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl, MFCD28987619, Hib ifolin, Hibifolin (Standard), cotton-8-O-glucuronide, UNII-JR6MS62GTB, orb1297340, orb3140382, CHEMBL1822703, SCHEMBL31324228, Gossypetin 8-O-?-D-glucuronide, HY-N7368R, Gossypetin 8-O-beta-D-glucuronide, HY-N7368, MSK187255, AKOS040760448, EBC-615969, gossypetin-8-O-beta-D-glucuropyranoside, (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid, AC-34531, DA-74155, MS-29172, XG161778, CS-0113910, GOSSYPETIN 8-O-.BETA.-D-GLUCURONIDE, E87148, Q15410995, (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-chromen-8-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid, 2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl ?-D-glucopyranosiduronic acid, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranosiduronic acid, EC-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl, Gossypetin 8-O-EC-D-glucuronide, Hibifolin, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl EC-D-glucopyranosiduronic acid
Theoretical properties:
molecular_formula: C21H18O14
molecular_weight: 494.4 g/mol
exact_mass: 494.06965524 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 4
heavy_atom_count: 35
topological_polar_surface_area: 244 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HIBIFOLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hibifolin is a flavonol glycoside that prevents beta-amyloid-induced neurotoxicity in vitro.
Compound: Koaburaside
SMILES: O1[C@@H](Oc2cc(OC)c(O)c(c2)OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: SWHCKWOYUSDWOF-RGCYKPLRSA-N
Synonyms: Koaburaside, 41653-73-0, (2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, J8R952KQV3, DTXSID301045650, RefChem:151343, DTXCID601527572, beta-D-Glucopyranoside, 4-hydroxy-3,5-dimethoxyphenyl, (2S,3R,4S,5S,6R)-2-(4-Hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, kaobraside, 4-Hydroxy-3,5-dimethoxyphenyl Beta-D-glucopyranoside, UNII-J8R952KQV3, CHEMBL513117, orb1682253, SCHEMBL30123361, HY-N3421, AKOS032962323, FS-9881, DA-54651, CS-0024187, 4-hydroxy-3,5-dimethoxyphenyl-beta-D-glucopyranoside, Q15426244, (-)-3,5-Dimethoxy-4-hydroxyphenyl beta-D-glucopyranoside, 3,5-dimethoxy-4-hydroxyphenol-1-O-beta-d-glucopyranoside, 4-HYDROXY-3,5-DIMETHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, (-)-3,5-DIMETHOXY-4-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, 4-Hydroxy-3,5-dimethoxyphenyl -D-glucopyranoside; (-)-3,5-Dimethoxy-4-hydroxyphenyl -D-glucopyranoside
Theoretical properties:
molecular_formula: C14H20O9
molecular_weight: 332.30 g/mol
exact_mass: 332.11073221 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 138 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: KOABURASIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Koaburaside is an antihistamine compound isolated from Lindera obtusiloba.
SMILES: O=C1N[C@@](OC)(C(=O)c2ccccc2)[C@@H]([C@@]13OC([C@@H](O)[C@@H](O)/C=C\CC)=C(C3=O)C)O
InChIKey: SLYDIPAXCVVRNY-UOWMTANKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methyl, methoxy, benzoyl and hydroxy substituents at positions 2, 3, 8, 8 and 9 respectively.
chembl: PSEUROTIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Pectolinarigenin
SMILES: O=c1c2c(O)c(OC)c(O)cc2oc(c1)-c3ccc(OC)cc3
InChIKey: GPQLHGCIAUEJQK-UHFFFAOYSA-N
Synonyms: Pectolinarigenin, 520-12-7, Pectolinaringenin, 6-methoxyacacetin, 5,7-Dihydroxy-4',6-dimethoxyflavone, 4'-Methylcapillarisin, NSC-106403, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one, 4U3UZ1K35N, Flavone, 5,7-dihydroxy-4',6-dimethoxy-, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-, CHEBI:81336, DTXSID20199960, RefChem:528245, 5,7-DHDMF, DTXCID80122451, 208-286-0, 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4-benzopyrone, 5,7-Dihydroxy-6,4'-dimethoxyflavone, MFCD00017444, scutellarein-6,4'-dimethyl ether, CHEMBL78010, ST077090, UNII-4U3UZ1K35N, EINECS 208-286-0, NSC 106403, 4'-methyl capillarisin, 6,4'-dimethoxyscutellarein, Pectolinarigenin (Standard), 6-methoxy-4'-methylapigenin, Oprea1_140721, PECTOLINARIGENIN [MI], MLS001049045, SCHEMBL243686, orb1300253, orb3140286, SCHEMBL29606971, ACon1_001597, cid_5320438, HY-N0493R, WLZ4714, scutellarein 6,4'-dimethyl ether, GLXC-13352, HMS2270F07, HY-N0493, BDBM50064896, LMPK12111164, NSC106403, s3255, STL564459, AKOS002140587, Flavone,7-dihydroxy-4',6-dimethoxy-, EBC-468076, FS66113, NCGC00180341-01, AC-34438, AS-70342, DA-66539, SMR000387018, SY076008, CS-0009009, NS00032401, C17784, Q15425293, 4,5-Dihydroxy-6-methoxy-2-(4-methoxy-phenyl)-chromen-7-one, 5,7-Dihydroxy-6-methoxy-2-(4-methoxy-phenyl)-chromen-4-one, 4H-1-Benzopyran-4-one,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-, 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one #, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one [M+H]+
Theoretical properties:
molecular_formula: C17H14O6
molecular_weight: 314.29 g/mol
exact_mass: 314.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 85.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pectolinarigenin is a dimethoxyflavone that is the 6,4'-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a scutellarein.
chebi: A dimethoxyflavone that is the 6,4'-dimethyl ether derivative of  scutellarein.
chembl: PECTOLINARIGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pectolinarigenin is a Cirsium isolate with anti-inflammatory activity and belongs to the flavones.
Compound: RefChem:1092702
SMILES: O1[C@@H](Oc2c(OC)cc(C3OCC4C3COC4c5cc(OC)c(O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)c(c5)OC)cc2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: FFDULTAFAQRACT-DVWYHDMESA-N
Synonyms: RefChem:1092702, Npc141273, 96038-87-8, Syringaresinol diglucoside, (2S,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, C34H46O18, Syringaresinol Di-O-glucoside, SCHEMBL28062670, FFDULTAFAQRACT-DVWYHDMESA-N, AKOS037515052, FS69719, (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-(((tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol), Q15426230, .beta.-D-Glucopyranoside, (tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene) bis-, beta-D-Glucopyranoside, (tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene)bis-
Theoretical properties:
molecular_formula: C34H46O18
molecular_weight: 742.7 g/mol
exact_mass: 742.26841461 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 12
heavy_atom_count: 52
topological_polar_surface_area: 254 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: