JAZL/ChemGist-CHON huggingface dataset:
Compound: Isoemericellin
SMILES: O=c1c2c(O)c(ccc2oc3c1c(c(OCC=C(C)C)c(c3)C)CO)CC=C(C)C
InChIKey: MDBQNLFOBADTEY-UHFFFAOYSA-N
Synonyms: Isoemericellin, 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-7-(3-methylbut-2-enyl)xanthen-9-one, 8-hydroxy-1-(hydroxymethyl)-3-methyl-7-(3-methylbut-2-en-1-yl)-2-[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one, 8-Hydroxy-1-hydroxymethyl-3-methyl-7-(3-methyl-but-2-enyl)-2-(3-methyl-but-2-enyloxy)-xanthen-9-one, 9H-xanthen-9-one, 8-hydroxy-1-(hydroxymethyl)-3-methyl-7-(3-methyl-2-butenyl)-2-[(3-methyl-2-butenyl)oxy]-, 8-hydroxy-1-(hydroxymethyl)-3-methyl-7-(3-methylbut-2-en-1-yl)-2-((3-methylbut-2-en-1-yl)oxy)-9H-xanthen-9-one, 9H-xanthen-9-one, 8-hydroxy-1-(hydroxymethyl)-3-methyl-7-(3-methyl-2-butenyl)-2-((3-methyl-2-butenyl)oxy)-, RefChem:149315, 594860-24-9, InChI=1/C25H28O5/c1-14(2)6-7-17-8-9-19-22(23(17)27)24(28)21-18(13-26)25(29-11-10-15(3)4)16(5)12-20(21)30-19/h6,8-10,12,26-27H,7,11,13H2,1-5H, CHEBI:227314, DTXSID201045538, Q15426265
Theoretical properties:
molecular_formula: C25H28O5
molecular_weight: 408.5 g/mol
exact_mass: 408.19367399 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isoemericellin is a member of xanthones.
wikipedia: Isoemericellin is a chemical compound isolated from the marine fungus Emericella variecolor.
Compound: siderin
SMILES: O=c1oc2c(c(cc(c2)OC)C)c(c1)OC
InChIKey: LLTOPKQGFAAMKH-UHFFFAOYSA-N
Synonyms: siderin, 53377-54-1, Siderine, 4,7-dimethoxy-5-methylcoumarin, 2H-1-Benzopyran-2-one, 4,7-dimethoxy-5-methyl-, 4,7-dimethoxy-5-methylchromen-2-one, RefChem:182797, NK2BFZ89XC, 4,7-Dimethoxy-5-methyl-2H-1-benzopyran-2-one, 4,7-dimethoxy-5-methyl-chromen-2-one, 4,7-dimethoxy-5-methyl-2H-chromen-2-one, UNII-NK2BFZ89XC, orb1943606, SCHEMBL4274099, DTXSID30968023, HY-N11913, CS-0889784, G89075, Q15427829
Theoretical properties:
molecular_formula: C12H12O4
molecular_weight: 220.22 g/mol
exact_mass: 220.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Siderin is a coumarin derivative produced by Aspergillus versicolor, an endophytic fungus found in the green alga Halimeda opuntia in the Red Sea.
SMILES: O=c1c2c(oc3c1c4c(OC[C@H]([C@@H]4O)C(=C)C)c(c3)C)c(ccc2O)CC=C(C)C
InChIKey: MXGMZMKTWCNKRS-AOMKIAJQSA-N
Theoretical properties:
molecular_formula: C25H26O5
molecular_weight: 406.5 g/mol
exact_mass: 406.17802393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 30
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A pyranoxanthene that is 2,3-dihydropyrano[3,2-<em>a</em>]xanthen-12(1<em>H</em>)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by <em>Aspergillus nidulans</em>.
Compound: Macromomycin B
SMILES: O=C1Nc2c(cc(OC)cc2C(=O)OC)OC1=C
InChIKey: HXKWEZFTHHFQMB-UHFFFAOYSA-N
Synonyms: Macromomycin B, H4AJ86QK46, methyl 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate, NSC-170105, RefChem:925143, NSC 170105, 55945-87-4, Macromomycins, Auromomycin, Macromomycin I, Macromomycin I protein, 12634-34-3, 70213-45-5, Macromomycin, 2H-1,4-Benzoxazine-5-carboxylic acid, 3,4-dihydro-7-methoxy-2-methylene-3-oxo-, methyl ester, Methyl 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylate, 85691-10-7, Macromomycin protein, NSC 289642, UNII-H4AJ86QK46, Macromycin apoprotein, Streptomyces macromomyceticus, CHEMBL5575687, SCHEMBL15989044, DTXSID90220477, Benzenemethanamine,N-(4-methylphenyl)-, DS-006903, Q15426211, Methyl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
Theoretical properties:
molecular_formula: C12H11NO5
molecular_weight: 249.22 g/mol
exact_mass: 249.06372245 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 73.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Macromomycin B is an antibiotic with anticancer activity.
Compound: CHEMBL1668765
SMILES: O=C1C=2c3c(O)cc(C)cc3C[C@H](C2C(=O)c4c1c(O)ccc4O)O
InChIKey: DMGKSWBAQZKXEJ-GFCCVEGCSA-N
Synonyms: CHEMBL1668765, SCHEMBL15144870, SCHEMBL29386275, CHEBI:70059, Q15426239
Theoretical properties:
molecular_formula: C19H14O6
molecular_weight: 338.3 g/mol
exact_mass: 338.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Landomycinone is an anthraquinone. It has a role as a metabolite.
chembl: LANDOMYCINONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Landomycinone is the aglycone of the landomycins.
Compound: Neokadsuranin
SMILES: O1[C@@H]2c3c(c(OC)c(OC)c(c3)OC)-c4c([C@H]1[C@H](C)[C@@H]2C)cc5OCOc5c4OC
InChIKey: RNIZTMIJCBCDBR-XJSVZPCESA-N
Synonyms: Neokadsuranin, (1R,17S,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene, C23H26O7, (5S,6S,7R,8R,13AS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-5,8-epoxybenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, CHEMBL485477, SCHEMBL29387244, FS-7934, Q15425792
Theoretical properties:
molecular_formula: C23H26O7
molecular_weight: 414.4 g/mol
exact_mass: 414.16785316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 64.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NEOKADSURANIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Neokadsuranin is a chemical compound isolated from Kadsura induta that has in vitro antiviral effects.
Compound: Besigomsin
SMILES: O1c2c(OC)c3-c4c(OC)c(OC)c(OC)cc4C[C@@](O)(C)[C@H](Cc3cc2OC1)C
InChIKey: ZWRRJEICIPUPHZ-MYODQAERSA-N
Synonyms: Besigomsin, Schizandrol B, Wuweizichun B, Wuweizi alcohol B, TJN-101, Schisantherinol B, besigomsina, besigomsine, TJN 101, L5U70J87J8, (9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-6-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer, besigomsinum, (9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol, RefChem:29757, 5,6,7,8-tetrahydro-1,2,3,12-tetramethoxy-6,7-dimethyl-10,11-methylenedioxy-6-dibenzo(a,c)cyclooctenol, Besigomsin [INN], (+)-Gomisin A, Schisandrol-B, (+)-(6S,7S, biar-R)-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-6-ol, UNII-L5U70J87J8, CCRIS 6993, Gomisin-A, Gomisin A?, BESIGOMSIN [JAN], Schisandrol B (Standard), MLS000728488, SCHEMBL712401, CHEMBL403578, SCHEMBL29766856, HY-N0692R, ZWRRJEICIPUPHZ-MYODQAERSA-N, Gomisin A, >=98% (HPLC), HMS2235K12, HMS6019A06, (6S,7S,13aR)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-6-ol, BENZO(3,4)CYCLOOCTA(1,2-F)(1,3)BENZODIOXOL-6-OL, 5,6,7,8-TETRAHYDRO-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYL-, (6S,7S,13AR)-, HY-N0692, MFCD00865153, s9126, AKOS032962033, Irsogladine maleate, >=98% (HPLC), CCG-268840, CS-3662, EBC-462077, NCGC00347676-02, NCGC00347676-03, DA-53672, SMR000445695, G0537, BRD-K18878288-001-06-4, BRD-K18878288-001-07-2, Q15411013, SCHISANDROL B (GOMISIN A) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC], (9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-6-ol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,13-tetramethoxy-, stereoisomer
Theoretical properties:
molecular_formula: C23H28O7
molecular_weight: 416.5 g/mol
exact_mass: 416.18350323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 75.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BESIGOMSIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Gomisin A is a bio-active compound isolated from Schisandra chinensis.
Compound: hydroxymatairesinol
SMILES: O=C1OC[C@@H]([C@H]1Cc2cc(OC)c(O)cc2)[C@H](O)c3cc(OC)c(O)cc3
InChIKey: UKHWOLNMBQSCLJ-BIENJYKASA-N
Synonyms: hydroxymatairesinol, 20268-71-7, DTXSID70942387, (3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, (3R,4R)-4-((S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-one, RefChem:923151, DTXCID701527468, (-)-Hydroxymatairesinol, 7-Hydroxymatairesinol, (3R,4R)-4-[(S)-HYDROXY(4-HYDROXY-3-METHOXYPHENYL)METHYL]-3-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]OXOLAN-2-ONE, 7(S)-HYDROXYMATAIRESINOL, (3R,4R)-4-((S)-HYDROXY(4-HYDROXY-3-METHOXYPHENYL)METHYL)-3-((4-HYDROXY-3-METHOXYPHENYL)METHYL)OXOLAN-2-ONE, CHEMBL513565, SCHEMBL13505576, SCHEMBL29929463, 7-hydroxymatairesinol [WHO-DD], UKHWOLNMBQSCLJ-BIENJYKASA-N, .ALPHA.-HYDROXYMATAIRESINOL, GLXC-10171, (-)-7-HYDROXYMATAIRESINOL, Q15411031, 2(3H)-FURANONE, DIHYDRO-4-((S)-HYDROXY(4-HYDROXY-3-METHOXYPHENYL)METHYL)-3-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-, (3R,4R)-
Theoretical properties:
molecular_formula: C20H22O7
molecular_weight: 374.4 g/mol
exact_mass: 374.13655304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HYDROXYMATAIRESINOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hydroxymatairesinol (HMR) is a lignan found in Norway spruce (Picea abies). It is an enterolactone precursor with anticancer activities. In rats, HMR decreased the volume of induced tumours and stabilised established tumours, as well as preventing the development of new tumours. It has also shown anti-oxidant properties in vitro.
HMR's chemical structure is similar to matairesinol. At high concentrations, HMR has estrogenic properties, which are considerably weaker than those of estradiol.
SMILES: O=C1O[C@H]2[C@H]3[C@]4([C@@](C(C(=C)CC/C=C(/C(=O)O)\C)=CC4)(CC[C@@]35[C@](CC1)(C5)[C@H](C2)C(=C)C)C)C
InChIKey: OEBCOPKBNAGZEV-MUWQEMHCSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(O)/C(=C/CC[C@](O)(C1=C[C@H](O)[C@@]2([C@@]1(CC[C@]34[C@H]2[C@@H](O)C[C@H]([C@@]3(CCC(=O)O)C4)C(=C)C)C)C)C)/C
InChIKey: MHUCDSJUECUYSY-PHWUKVCNSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Angustifodilactone A
SMILES: O=C1OC([C@@H]2[C@@H](O)C[C@@H]3[C@]4([C@]2(C=C1)C4)C[C@H](O)[C@]5([C@]3(CC[C@@H]5[C@@](O)([C@@H]6OC(=O)C(CO)=CC6)C)C)C)(C)C
InChIKey: AGZMSHUZAZHKKN-LDUYZNKBSA-N
Synonyms: Angustifodilactone A, (1R,3S,9S,10S,12S,13S,16S,17R,18S)-10,18-dihydroxy-16-((1R)-1-hydroxy-1-((2R)-5-(hydroxymethyl)-6-oxo-2,3-dihydropyran-2-yl)ethyl)-8,8,13,17-tetramethyl-7-oxapentacyclo(10.7.0.01,3.03,9.013,17)nonadec-4-en-6-one, (1R,3S,9S,10S,12S,13S,16S,17R,18S)-10,18-dihydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-(hydroxymethyl)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one, RefChem:112747, CHEMBL1669430, DTXSID501336043, (1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)-5,13-Dihydroxy-1-{(1R)-1-hydroxy-1-[(2R)-5-(hydroxymethyl)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one, dihydroxy-[(1R)-1-hydroxy-1-[(2R)-5-(hydroxymethyl)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-tetramethyl-[?]one
Theoretical properties:
molecular_formula: C30H42O8
molecular_weight: 530.6 g/mol
exact_mass: 530.28796829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 38
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ANGUSTIFODILACTONE A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Angustifodilactones are natural compounds isolated from Kadsura and showing some activity against HIV in the cell culture.
Compound: Kadsurin
SMILES: O=C(O[C@H]1c2c(-c3c(OC)c(OC)c(OC)cc3C[C@H]([C@H]1C)C)c(OC)c4OCOc4c2)C
InChIKey: QUGMSTJBNZWXQS-SQHYZVFZSA-N
Synonyms: Kadsurin, [(9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate, DTXSID80199608, ((9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) acetate, RefChem:150773, DTXCID00122099, 51670-40-7, 3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-ol, [tetramethoxy(dimethyl)[?]yl] acetate, Kadsurin, (-)-, CHEMBL559796, orb1297318, SCHEMBL29803903, CHEBI:67453, EBC-616800, AC-31926, DA-64692, MS-28385, XK178297, HY-121271, CS-0081345, G16056, Q15426250, (6R,7R,8R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl acetate, (9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl acetate, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-8-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, acetate, stereoisomer (VAN)
Theoretical properties:
molecular_formula: C25H30O8
molecular_weight: 458.5 g/mol
exact_mass: 458.19406791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 81.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Kadsurin, (-)- is a tannin. It has a role as a metabolite.
chembl: KADSURIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Kadsurin is a bioactive isolate of Kadsura.
Compound: schisandrin A
SMILES: O(c1c(OC)c(OC)cc2c1-c3c(OC)c(OC)c(OC)cc3C[C@@H](C)[C@H](C2)C)C
InChIKey: JEJFTTRHGBKKEI-OKILXGFUSA-N
Synonyms: schisandrin A, Schizandrin A, 74XQL5DO3S, (9R,10s)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene, Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, stereoisomer, (9R,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo(10.4.0.02,7)hexadeca-1(16),2,4,6,12,14-hexaene, (9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo(10.4.0.0^(2,7))hexadeca-1(16),2,4,6,12,14-hexaene, (9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene, RefChem:48981, (9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo(10.4.0.02,7)hexadeca-1(16),2,4,6,12,14-hexaene, Deoxyschisandrin, (-)-Deoxyschizandrin, (+)-Deoxyschizandrin, 69176-53-0, Dimethylgomisin J, MFCD09026934, (6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene, Doxyschizandrin, Schizandrin-A, (9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene, hexamethoxy(dimethyl)[?], Di-O-methylgomisin J, (-)-Deoxyschisandrin, (-)-Dimethylgomisin J, UNII-74XQL5DO3S, deoxyschizadrin, deoxyshisandrin, SchisandrinA, dezoxischizandrin, Schizandrin-A;Wuweizisu-A;Deoxyschizandrin, (+)-Deoxyschisandrin, Schisandrin A (Standard), MLS000728483, CHEMBL253908, GTPL2769, orb1698887, SCHEMBL2404905, SCHIZANDRIN A [WHO-DD], SCHEMBL29351156, SCHEMBL29354946, HY-N0693R, DTXSID10219222, CHEBI:228907, JEJFTTRHGBKKEI-OKILXGFUSA-N, HMS2227F15, Schisandrin A, analytical standard, HY-N0693, MSK40207, Schisandrin A, >=98% (HPLC), BDBM50485611, s3822, AKOS015960456, CCG-268845, CS-3658, EBC-618441, NCGC00163662-03, AC-11192, AC-34831, BS-17208, DA-67486, Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, (6R,7S,12aS)-, SMR000445690, NCGC00385070-01!, C3501, SR-01000777559, SR-01000777559-3, Q15410931, Dibenzo(a,c)cyclooctene, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,10,11,12-hexamethoxy-, SCHISANDRIN A (DEOXYSCHISANDRIN) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC], (9R,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene, (9R,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0,2,7]hexadeca-1(16),2,4,6,12,14-hexaene
Theoretical properties:
molecular_formula: C24H32O6
molecular_weight: 416.5 g/mol
exact_mass: 416.21988874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 55.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Schizandrin A is a tannin.
chembl: SCHISANDRIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Schisandrins  (schizandrins) are a group of bioactive chemical compounds found in Schisandra rubriflora, Schisandra sphenanthera, and Schisandra chinensis.  Schizandrin is a lignan.
Compound: Pregomisin
SMILES: O(c1c(OC)cc(C[C@@H]([C@@H](Cc2cc(OC)c(OC)c(c2)O)C)C)cc1O)C
InChIKey: RLRKIWSBYUZHIJ-OKILXGFUSA-N
Synonyms: Pregomisin, 66280-26-0, UNII-5AYW92EXLG, 5AYW92EXLG, 3,3'-DIHYDROXY-4,4',5,5'-TETRAMETHOXYLIGNAN, PHENOL, 3,3'-((2R,3S)-2,3-DIMETHYL-1,4-BUTANEDIYL)BIS(5,6-DIMETHOXY-, REL-, PHENOL, 3,3'-(2,3-DIMETHYL-1,4-BUTANEDIYL)BIS(5,6-DIMETHOXY-, (R*,S*)-, RefChem:45340, 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol, orb1681863, CHEMBL1081697, SCHEMBL29045386, DTXSID601045554, HY-N7343, AKOS040762218, FS-8815, 5-[(2R,3S)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol, CS-0113462, Q15424795, 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxy-phenyl)-2,3-dimethyl-butyl]-2,3-dimethoxy-phenol
Theoretical properties:
molecular_formula: C22H30O6
molecular_weight: 390.5 g/mol
exact_mass: 390.20423867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 28
topological_polar_surface_area: 77.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PREGOMISIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pregomisin is a chemical compound isolated from Schisandra chinensis.
SMILES: O=C/C=C/c1ccc(OC)cc1
InChIKey: AXCXHFKZHDEKTP-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PARA-METHOXY CINNAMALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Daphnoretin
SMILES: O=c1oc2c(cc(OC)c(c2)O)cc1Oc3cc4oc(=O)ccc4cc3
InChIKey: JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Synonyms: Daphnoretin, 2034-69-7, Thymelol, NSC-291852, COUMARIN, 7-HYDROXY-6-METHOXY-3,7'-OXYDI-, 1A7Q3KY3LH, CHEBI:4324, 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-((2-oxo-2H-1-benzopyran-7-yl)oxy)-, 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-, 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one, 7-hydroxy-6-methoxy-3,7'-dicoumaryl ether, 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-chromen-2-one, DTXSID00174250, RefChem:130943, DTXCID3096741, Dephnoretin, NSC 291852, Dephnoretin;Thymelol, MFCD01082318, CHEMBL508494, 7-hydroxy-6-methoxy-3-((2-oxo-2H-chromen-7-yl)oxy)-2H-chromen-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2h-1-benzopyran-7-yl)oxy]-2h-1-benzopyran-2-one, 7-Hydroxy-6-methoxy-3-((2-oxo-2H-chromen-7-yl)oxy)-2H-chromene-2-one, 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yloxy)chromen-2-one, C19H12O7, SMR000156224, BRN 1299325, Thymelol;, 7-HYDROXY-6-METHOXY-3-((2-OXO-2H-1-BENZOPYRAN-7-YL)OXY)-2H-1-BENZOPYRAN-2-ONE, Daphnoretin (Standard), Daphnoretin (Thymelol), Edgeworthin-6-methyl ether, UNII-1A7Q3KY3LH, TimTec1_001767, Oprea1_038414, MLS000574856, MLS000728531, MLS001048954, orb1302325, orb3140735, SCHEMBL13784417, SCHEMBL30633594, HY-N0699R, JRHMMVBOTXEHGJ-UHFFFAOYSA-N, HMS1539A07, HMS2270K03, HY-N0699, TNP00178, BDBM50241949, EX-A15588, NSC291852, s3289, AKOS002134405, EBC-615556, FD65650, NCGC00017271-01, NCGC00017271-02, NCGC00142383-01, AC-34889, MS-25454, ST024716, DB-050245, CS-0009716, NS00094591, 7-hydroxy-6-methoxy-3,7''-dicoumaryl ether, C09216, AH-214/21165027, BRD-K81282485-001-01-3, Q15410902, 2-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-7-one
Theoretical properties:
molecular_formula: C19H12O7
molecular_weight: 352.3 g/mol
exact_mass: 352.05830272 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 91.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Daphnoretin is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2H-chromen-7-yl)oxy group at position 3. It has a role as an antiviral agent, a metabolite and an antineoplastic agent. It is an aromatic ether and a hydroxycoumarin. It is functionally related to a coumarin.
chebi: A member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2<em>H</em>-chromen-7-yl)oxy group at position 3.
chembl: DAPHNORETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Daphnoretin is a protein kinase C activator isolated from Wikstroemia indica C.A. Mey, one of the 50 fundamental herbs in traditional Chinese medicine.
It has also been found to occur in Stellera chamaejasme - the single species in a genus closely related to Wikstroemia within the family Thymelaceae.