JAZL/ChemGist-CHON huggingface dataset:
Compound: Epoxyagroclavine-1
SMILES: O1[C@@]2(CN(C)[C@H]3[C@@H]([C@H]12)c4c5c([nH]cc5C3)ccc4)C
InChIKey: WASFVUNJIDBCHV-SYAUCNOPSA-N
Synonyms: Epoxyagroclavine-1, (2S,3S,5R,8R)-5,7-dimethyl-4-oxa-7,12-diazapentacyclo[8.6.1.02,8.03,5.013,17]heptadeca-1(17),10,13,15-tetraene, Ergoline, 8,9-epoxy-6,8-dimethyl-, (8beta,9beta,10beta)-, (2S,3S,5R,8R)-5,7-dimethyl-4-oxa-7,12-diazapentacyclo(8.6.1.02,8.03,5.013,17)heptadeca-1(17),10,13,15-tetraene, RefChem:137358, 82564-34-9, Epoxyagroclavine, Q15410942
Theoretical properties:
molecular_formula: C16H18N2O
molecular_weight: 254.33 g/mol
exact_mass: 254.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 31.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Epoxyagroclavine is an ergot alkaloid made by permafrost Penicillium.
SMILES: O=C1N2/C(/C(=O)N[C@]23N(OC)c4ccccc4[C@]3(C(C=C)(C)C)C=C1O)=C/c5nc[nH]c5
InChIKey: JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2-Amino-3H-phenoxazin-3-one
SMILES: O=c1c(N)cc-2nc3ccccc3oc2c1
InChIKey: RDJXPXHQENRCNG-UHFFFAOYSA-N
Synonyms: 2-Amino-3H-phenoxazin-3-one, Questiomycin A, 1916-59-2, 2-Aminophenoxazin-3-one, 3-Aminophenoxazone, 2-Aminophenoxazon, 2-Aminophenoxazone, 3H-Phenoxazin-3-one, 2-amino-, Isophenoxazine, Questinomycine A, J4CM69VF7H, Phx-3 cpd, NSC-94945, CHEBI:17293, DTXSID60172691, RefChem:178130, DTXCID4095182, 690-502-1, 2-Amino-3-phenoxazone, 2-amino-phenoxazin-3-one, AV toxin C, NSC 94945, MLS000736964, 2-aminophenoxazine-3-one, MFCD00207317, NSC94945, SMR000528446, Phx-3, BRN 0014215, Questiomycin A?, 2-amino-3-phenoxazinone, 2-azanylphenoxazin-3-one, Acrospermumviticola toxin C, UNII-J4CM69VF7H, Acrospermum viticola toxin C, NCIOpen2_006212, 4-27-00-05519 (Beilstein Handbook Reference), cid_72725, CHEMBL146710, orb1303906, SCHEMBL2609261, SCHEMBL29359225, BDBM76155, RDJXPXHQENRCNG-UHFFFAOYSA-N, GLXC-21784, HMS2270F19, BAA91659, HY-N8439, EBC-13403, 2-acetylamino-(3h)-phenoxazin-3-one, AKOS027339724, NCGC00246903-01, AS-47041, CS-0144213, C02161, F11662, EN300-5450524, BRD-K66640612-001-05-8, Q15424786, Z1509382459, 3,4-Dihydro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,4-benzoxazine, InChI=1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H
Theoretical properties:
molecular_formula: C12H8N2O2
molecular_weight: 212.20 g/mol
exact_mass: 212.058577502 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 64.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-aminophenoxazin-3-one is a phenoxazine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Questiomycin A is an antibiotic made by the fungus Penicillium expansum.
Compound: Costaclavin
SMILES: N1([C@H]2[C@H](c3c4c(ccc3)[nH]cc4C2)C[C@H](C1)C)C
InChIKey: VLMZMRDOMOGGFA-RIEGTJTDSA-N
Synonyms: Costaclavin, Costaclavine, Epicostaclavin, Pyroclavin, 6,8-Dimethylergoline, 436-41-9, GLS7Y869AV, DTXSID90963054, Ergoline, 6,8-dimethyl-, (8beta,10beta)-, (6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline, (6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo(4,3-fg)quinoline, RefChem:128199, DTXCID101390825, (8BETA,10BETA)-6,8-DIMETHYLERGOLINE, 4,6-dimethyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),9,12,14-tetraene, (+)-COSTACLAVINE, UNII-GLS7Y869AV, CHEBI:221707, 6,8beta-Dimethyl-10beta-ergoline, 10.BETA.-ERGOLINE, 6,8.BETA.-DIMETHYL-, (8.BETA.,10.BETA.)-6,8-DIMETHYLERGOLINE, Q16873909, ERGOLINE, 6,8-DIMETHYL-, (8.BETA.,10.BETA.)-, (6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-g]quinoline
Theoretical properties:
molecular_formula: C16H20N2
molecular_weight: 240.34 g/mol
exact_mass: 240.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Costaclavine is an alkaloid.
wikipedia: Costaclavin is an ergoline fungal isolate, chemically related to festuclavine.  It was first isolated from Agropyrum fungi in 1956 and its chemical structure was elucidated in 1976.
Several laboratory syntheses of costaclavin have been reported.
Compound: Lavendamycin
SMILES: O=C1c2nc(-c3nc(c(C)c4c3[nH]c5ccccc45)C(=O)O)ccc2C(=O)C=C1N
InChIKey: IGQJRDIREIWBQP-UHFFFAOYSA-N
Synonyms: Lavendamycin, 81645-09-2, NSC-322370, XL8988YP79, 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid, DTXSID401002112, 9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(7-amino-5,8-dihydro-5,8-dioxo-2-quinolinyl)-4-methyl-, 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido(3,4-b)indole-3-carboxylic acid, RefChem:152550, DTXCID801429051, NSC 322370, 1-(7-AMINO-5,8-DIOXO-5,8-DIHYDROQUINOLIN-2-YL)-4-METHYL-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID, UNII-XL8988YP79, orb1987058, CHEBI:214556, NSC322370, AKOS040747018, HY-121873, Q1808882, 1-(7-AMINO-5,8-DIHYDRO-5,8-DIOXO-2-QUINOLINYL)-4-METHYL-9H-PYRIDO(3,4-B)INDOLE-3-CARBOXYLIC ACID
Theoretical properties:
molecular_formula: C22H14N4O4
molecular_weight: 398.4 g/mol
exact_mass: 398.10150494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 30
topological_polar_surface_area: 139 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lavendamycin is a harmala alkaloid.
wikipedia: Lavendamycin is a naturally occurring chemical compound discovered in fermentation broth of the soil bacterium Streptomyces lavendulae. Lavendamycin has antibiotic properties and anti-proliferative effects against several cancer cell lines. The use of lavendamycin as a cytotoxic agent in cancer therapy failed due to poor water solubility and non-specific cytotoxicity.  The study of lavendamycin-based analogs designed to overcome these liabilities has been an area of research.
Compound: Citreorosein
SMILES: O=C1c2c(O)cc(O)cc2C(=O)c3c1c(O)cc(CO)c3
InChIKey: YQHZABGPIPECSQ-UHFFFAOYSA-N
Synonyms: Citreorosein, Omega-hydroxyemodin, 481-73-2, 1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione, 9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-, O2H2Z421AP, DTXSID60197420, NSC-624612, 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE, RefChem:918726, DTXCID70119911, 1,3,8-Trihydroxy-6-hydroxymethylanthraquinone, .omega.-Hydroxyemodin, w-Hydroxyemodin, 1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone, CHEMBL290932, CHEBI:81348, NSC624612, CCRIS 1319, UNII-O2H2Z421AP, Anthraquinone, 1,3,8-trihydroxy-6-(hydroxymethyl)-Hydroxyemodin; NSC 624612; omega-Hydroxyemodin, 6-OH-emodin, HYDROXYEMODIN, orb1684695, HYDROXYEMODIN, .OMEGA.-, SCHEMBL18048123, SCHEMBL29361402, SCHEMBL30761641, ACon1_001349, GTPL11005, AAA48173, HY-N3592, BDBM50020376, AKOS028108661, FS-9919, NCGC00180600-01, AC-37073, DA-62351, CS-0023907, NS00067889, C17810, F21513, BRD-K95337480-001-01-4, Q27155287, 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)ANTHRAQUINONE, 1,3,8-Trihydroxy-6-(hydroxymethyl)-9,10-Anthracenedione, ANTHRAQUINONE, 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)-, Anthraquinone, 1,3,8-trihydroxy-6-(hydroxymethyl)-ydroxyemodin; NSC 624612; -Hydroxyemodin
Theoretical properties:
molecular_formula: C15H10O6
molecular_weight: 286.24 g/mol
exact_mass: 286.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 288 °C
Descriptions:
pubchem: Citreorosein is a trihydroxyanthraquinone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Citreorosein is a polyketide made by Penicillium that has antimicrobial activity.
Compound: Durantin A
SMILES: O=c1oc2c3O[C@@H]([C@@H](c4cc(OC)c(O)cc4)Oc3c(OC)cc2cc1)COC(=O)C
InChIKey: ICLAWMWLMZMRGC-IEBWSBKVSA-N
Synonyms: Durantin A, ((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano(3,2-h)(1,4)benzodioxin-2-yl)methyl acetate, [(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl acetate, RefChem:136004, Venkatasin, CHEMBL495830, DTXSID401045489, Q15410953
Theoretical properties:
molecular_formula: C22H20O9
molecular_weight: 428.4 g/mol
exact_mass: 428.11073221 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DURANTIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Durantin A is a bio-active coumarinolignoid isolated from the flowering plant Duranta repens.
Compound: Auranthine
SMILES: O=C1NC2C(n3c(=O)c4c(cccc4)nc3CC2)=Nc5c1cccc5
InChIKey: QSYOIPMDADNFRO-UHFFFAOYSA-N
Synonyms: Auranthine, 107290-05-1, DTXSID10910282, (-)-6,7,7a,8-Tetrahydroquinazolino(3',2':1,6)pyrido(2,3-b)(1,4)benzodiazepine-9,16-dione, Quinazolino(3',2':1,6)pyrido(2,3-b)(1,4)benzodiazepine-9,16-dione, 6,7,7a,8-tetrahydro-, (-)-, RefChem:905531, DTXCID901339332, 2,10,15,23-tetrazapentacyclo[12.9.0.02,11.04,9.017,22]tricosa-1(23),4,6,8,10,17,19,21-octaene-3,16-dione, MLS000877005, MEGxm0_000062, orb2279297, CHEMBL1339332, SCHEMBL19817121, ACon0_001423, ACon1_002172, CHEBI:181582, HMS2270I18, AKOS040736373, NCGC00179759-02, SMR000440632, BRD-A51491846-001-01-2, Q15410257, 6,7,7a,8-Tetrahydroquinazolino[3',2':1,6]pyrido[2,3-b][1,4]benzodiazepine-9,16-dione, NCGC00179759-02_C19H14N4O2_Quinazolino[3',2':1,6]pyrido[2,3-b][1,4]benzodiazepine-9,16-dione, 6,7,7a,8-tetrahydro-
Theoretical properties:
molecular_formula: C19H14N4O2
molecular_weight: 330.3 g/mol
exact_mass: 330.11167570 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 74.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Auranthine is a benzodiazepine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Auranthine is an antimicrobial chemical compound isolated from a nephrotoxic strain of Penicillium fungus, Penicillium aurantiogriseum.
A total synthesis of auranthine has been reported.
Compound: Curvularin
SMILES: O=C1O[C@H](CCCCCC(c2c(C1)cc(O)cc2O)=O)C
InChIKey: VDUIGYAPSXCJFC-JTQLQIEISA-N
Synonyms: Curvularin, 10140-70-2, WT39K5T3BX, (-)-Curvularin, DTXSID001017585, (4S)-4,5,6,7,8,9-Hexahydro-11,13-dihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10(1H)-dione, NSC-166071, RefChem:905545, DTXCID401475769, (5S)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione, 2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-, (4S)-, (S)-Curvularin, 2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-, (S)-, UNII-WT39K5T3BX, NSC 166071, CURVULARIN [MI], CHEMBL478770, orb1989686, SCHEMBL15256930, SCHEMBL29928932, GLXC-26087, HY-N6770, MFCD09752718, AKOS040740757, (4S)-11,13-dihydroxy-4-methyl-2,4,5,6,7,8,9,10-octahydro-1H-3-benzoxacyclododecine-2,10-dione, BC162716, DA-52170, CS-0034951, F92735, Curvularin, from Penicillium citrinum, >=98% (HPLC), 4,5,6,7,8,9-Hexahydro-11,13-dihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10(1H)-dione, (4S)-11,13-Dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione, (S)-11,13-dihydroxy-4-methyl-4,5,6,7,8,9-hexaydro-1H-benzo[d][1]oxacyclododecine-2,10-dione
Theoretical properties:
molecular_formula: C16H20O5
molecular_weight: 292.33 g/mol
exact_mass: 292.13107373 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 83.8 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: Curvularin is an antimicrobial chemical compound produced by Penicillium and Curvularia.
Compound: (S)-10,11-Dehydrocurvularin
SMILES: O=C1c2c(O)cc(O)cc2CC(=O)O[C@@H](C)CCCC=C1
InChIKey: AVIRMQMUBGNCKS-JTQLQIEISA-N
Synonyms: (S)-10,11-Dehydrocurvularin, CHEBI:201480
Theoretical properties:
molecular_formula: C16H18O5
molecular_weight: 290.31 g/mol
exact_mass: 290.11542367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 83.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S)-10,11-Dehydrocurvularin is a macrolide.
SMILES: O=C1O[C@@H](C(C=CC=CC(O)C(C(O)CC(O)CC(OC(=O)CC(=O)O)CC2OC(CC(C(CCC(C(C(CC(C(C=CC(C1C)O)C)O)O)C)O)C)O)(O)C(O)C(C2)O)C)C)[C@H](C[C@H](CCC/C=C/CCCNC(=NC)N)C)C
InChIKey: VAYOSPAPALLOIO-PQQSWJJCSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 4,5-Dicarboxy-gamma-pentadecanolactone
SMILES: O=C1OC(C(=O)O)(C(C(=O)O)CCCCCCCCCC)CC1
InChIKey: TUXHHVJPGQUPCF-UHFFFAOYSA-N
Synonyms: 4,5-Dicarboxy-gamma-pentadecanolactone, RefChem:507640, 678-107-2, 2-(1-carboxyundecyl)-5-oxooxolane-2-carboxylic acid, Spiculesporic acid, MLS003115257, 4,5-dicarboxy-4-pentadecanolide, MFCD00059059, NSC244387, 65759-98-0, SCHEMBL3146152, CHEMBL2007424, DTXSID70859380, 2-(1-carboxyundecyl)-5-oxotetrahydrofuran-2-carboxylic acid, 4,5-Dicarboxy-|A-pentadecanolactone, MFCD31729183, AKOS037515501, CCG-267792, FS02583, DA-67720, NCI60_001952, SMR001830839, SY054260, D1963, S5127, D89957, Q15427853, 2-(1-carboxyundecyl)-5-oxo-tetrahydrofuran-2-carboxylic acid, 2-(1-Carboxyundecyl)-5-oxotetrahydro-2-furancarboxylic acid #
Theoretical properties:
molecular_formula: C17H28O6
molecular_weight: 328.4 g/mol
exact_mass: 328.18858861 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 12
heavy_atom_count: 23
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Spiculisporic acid is a bioactive γ-butenolide. It was originally isolated from Penicillium spiculisporum. Structural variants have been isolated from a marine Aspergillus.
Compound: varixanthone
SMILES: O=c1c2c(oc3c1c4c(OC[C@@H]([C@H]4O)C(=C)C)c(c3)C)c(ccc2O)C[C@H](OC=O)C(O)(C)C
InChIKey: GOKVXLNHAYUYGV-FXCLAUTBSA-N
Synonyms: varixanthone, DTXSID701045490, Vari-xanthone, ((2S)-1-((1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano(3,2-a)xanthen-8-yl)-3-hydroxy-3-methylbutan-2-yl) formate, [(2S)-1-[(1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methylbutan-2-yl] formate, RefChem:193781, DTXCID701527418, 419568-69-7, CHEMBL469656, CHEBI:211684, Q15427949, [(2S)-1-[(1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methylbutan-2-yl] ormate
Theoretical properties:
molecular_formula: C26H28O8
molecular_weight: 468.5 g/mol
exact_mass: 468.17841785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 123 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Varixanthone is a member of xanthones.
chembl: VARIXANTHONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Varixanthone is an antimicrobial made by the marine fungus Emericella variecolor.
Compound: MAYAMYCIN
SMILES: O=C1c2c(O)c(c3cc(C)cc(c3c2C(=O)c4c1c(O)ccc4)O)[C@@H]5O[C@@H]([C@@H](O)[C@@H](C5)NC)C
InChIKey: ZVIQDPQQFMVLGU-XTCBYOQUSA-N
Synonyms: MAYAMYCIN, DTXSID801045536, 1,6,8-trihydroxy-5-((2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl)-3-methylbenzo(a)anthracene-7,12-dione, 1,6,8-trihydroxy-5-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione, RefChem:156001, DTXCID101527460, CHEBI:198979
Theoretical properties:
molecular_formula: C26H25NO7
molecular_weight: 463.5 g/mol
exact_mass: 463.16310214 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 34
topological_polar_surface_area: 136 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mayamycin is an angucycline.
wikipedia: Mayamycin is a cytotoxic polyketide isolated from a marine Streptomyces.
Compound: Cosmomycin B
SMILES: O=C1c2c(O)c3c([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@H](C5)O)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)c(c2C(=O)c7c1c(O)ccc7)O
InChIKey: MYQIMJTUIOIEOX-LVWNLLCFSA-N
Synonyms: Cosmomycin B, Rhodilunanencin B, Retamycin E 2, VFY8ZMN4RJ, 77517-27-2, DTXSID80228220, (9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione, (9R,10R)-10-((2S,4S,5S,6S)-4-(dimethylamino)-5-((2S,4S,5S,6S)-4-hydroxy-5-((2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione, RefChem:906284, DTXCID00150711, (7R,8R)-8-Ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-7-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-5,12-naphthacenedione, Rhodomycin Y, gamma-Rhodomycin RDRS, gamma-Rhodomycin Y, 40795-73-1, Rhodilunacin B, UNII-VFY8ZMN4RJ, SCHEMBL31507007, CHEBI:205917, 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-ethyl-1,6,8,11-tetrahydroxy-7-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2S-(2-alpha,5-beta,6-beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-trans)-, Q15410918, (1R,2R)-2-Ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside, (7R,8R)-8-ETHYL-7,8,9,10-TETRAHYDRO-1,6,8,11-TETRAHYDROXY-7-((2,3,6-TRIDEOXY-4-O-(2,6-DIDEOXY-4-O-((2S,5S,6S)-TETRAHYDRO-5-HYDROXY-6-METHYL-2H-PYRAN-2-YL)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)-3-(DIMETHYLAMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-5,12-NAPHTHACENEDIONE, 5,12-NAPHTHACENEDIONE, 8-ETHYL-7,8,9,10-TETRAHYDRO-1,6,8,11-TETRAHYDROXY-7-((2,3,6-TRIDEOXY-4-O-(2,6-DIDEOXY-4-O-((2S-(2.ALPHA.,5.BETA.,6.BETA.))-TETRAHYDRO-5-HYDROXY-6-METHYL-2H-PYRAN-2-YL)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)-3-(DIMETHYLAMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-, (7R-TRANS)-
Theoretical properties:
molecular_formula: C40H53NO14
molecular_weight: 771.8 g/mol
exact_mass: 771.34660536 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 8
heavy_atom_count: 55
topological_polar_surface_area: 214 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cosmomycin B is a quinone and a member of tetracenes.
wikipedia: Cosmomycin B is an anthracycline antibiotic.
Compound: ASPHODELIN A
SMILES: O=c1oc2c(ccc(c2)O)c(c1-c3c(O)cc(O)cc3)O
InChIKey: OZOZCKVLUMXFGS-UHFFFAOYSA-N
Synonyms: ASPHODELIN A, 923570-49-4, 3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-2H-chromen-2-one, RC5JG5YKA4, CHEBI:65453, 3-(2,4-Dihydroxyphenyl)-4,7-dihydroxy-2H-1-benzopyran-2-one, DTXSID60715668, RefChem:910886, DTXCID10666414, 3-(2,4-DIHYDROXYPHENYL)-4,7-DIHYDROXYCHROMEN-2-ONE, 3-(2',4'-dihydroxyphenyl)-4,7-dihydroxy-2H-1-benzopyran-2-one, CHEMBL268685, SCHEMBL29386434, 2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-, Q15410260
Theoretical properties:
molecular_formula: C15H10O6
molecular_weight: 286.24 g/mol
exact_mass: 286.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Asphodelin A is a hydroxycoumarin that is 4,7-dihydroxy-2H-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a polyphenol and a hydroxycoumarin.
chebi: A hydroxycoumarin that is 4,7-dihydroxy-2<em>H</em>-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of <em>Asphodelus microcarpus</em> and exhibits antimicrobial activity against bacteria like <em>Staphylococcus aureus</em>, <em>Escherichia coli</em> and <em>Pseudomonas aeruginosa</em> and fungal microorganisms like <em>Candida albicans</em> and <em>Botrytis cinerea</em>.
chembl: ASPHODELIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Asphodelin A is an antimicrobial arylcoumarin made by Asphodelus microcarpus.
Compound: 2-(1,3-benzodioxol-5-yl)-N,N-dimethylethanamine
SMILES: O1c2c(ccc(c2)CCN(C)C)OC1
InChIKey: GWQGGJKNIBZRAG-UHFFFAOYSA-N
Synonyms: 2-(1,3-benzodioxol-5-yl)-N,N-dimethylethanamine, lobivine, 65953-87-9, SCHEMBL25519810, SCHEMBL30101707, DTXSID401045534, N,N-Dimethyl-1,3-benzodioxole-5-ethanamine, NS00097781, 3,4-methylenedioxy-N,N-dimethylphenethylamine, Q15426224
Theoretical properties:
molecular_formula: C11H15NO2
molecular_weight: 193.24 g/mol
exact_mass: 193.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 21.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
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