Ristomycin A aglycone, 5,22,31,45,55-pentachloro-7-demethyl-64-O-demethyl-34-O-(2-deoxy-2-((7-methyl-1-oxooctyl)amino)-alpha-D-glucopyranuronosyl)-44-O-beta-D-glucopyranosyl-56-O-beta-D-mannopyranosyl-N15-methyl-
| Internal ID | 1e0c6329-e111-4bab-a28f-667b7f55e465 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[6-carboxy-4,5-dihydroxy-3-(7-methyloctanoylamino)oxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44,64-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C86H89Cl5N8O35/c1-27(2)7-5-4-6-8-51(106)93-60-65(110)68(113)75(83(124)125)134-84(60)131-71-32-16-40(89)73(41(90)17-32)128-48-20-31-19-47(74(48)133-86-70(115)67(112)64(109)50(26-101)130-86)127-45-12-10-29(14-38(45)87)62(107)59-80(120)96-57(37-23-34(24-44(105)53(37)91)126-46-18-28(9-11-42(46)103)54(92-3)76(116)98-59)79(119)95-56(31)77(117)94-55-30-13-36(72(39(88)15-30)132-85-69(114)66(111)63(108)49(25-100)129-85)52-35(21-33(102)22-43(52)104)58(82(122)123)97-81(121)61(71)99-78(55)118/h9-24,27,49-50,54-71,75,84-86,92,100-105,107-115H,4-8,25-26H2,1-3H3,(H,93,106)(H,94,117)(H,95,119)(H,96,120)(H,97,121)(H,98,116)(H,99,118)(H,122,123)(H,124,125) |
| InChI Key | KAEGQLAGEKEXIX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C86H89Cl5N8O35 |
| Molecular Weight | 1971.90 g/mol |
| Exact Mass | 1970.384345 g/mol |
| Topological Polar Surface Area (TPSA) | 677.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 34 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 18 |
| MM 55266 |
| MM-55266 |
| Ristomycin A aglycone, 5,22,31,45,55-pentachloro-7-demethyl-64-O-demethyl-34-O-(2-deoxy-2-((7-methyl-1-oxooctyl)amino)-alpha-D-glucopyranuronosyl)-44-O-beta-D-glucopyranosyl-56-O-beta-D-mannopyranosyl-N15-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6455 | 64.55% |
| Caco-2 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Nucleus | 0.4845 | 48.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8187 | 81.87% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8236 | 82.36% |
| CYP3A4 substrate | + | 0.7606 | 76.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8402 | 84.02% |
| CYP3A4 inhibition | - | 0.5666 | 56.66% |
| CYP2C9 inhibition | - | 0.8382 | 83.82% |
| CYP2C19 inhibition | - | 0.7895 | 78.95% |
| CYP2D6 inhibition | - | 0.8701 | 87.01% |
| CYP1A2 inhibition | - | 0.8664 | 86.64% |
| CYP2C8 inhibition | + | 0.8728 | 87.28% |
| CYP inhibitory promiscuity | - | 0.7890 | 78.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5574 | 55.74% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7515 | 75.15% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6876 | 68.76% |
| skin sensitisation | - | 0.8662 | 86.62% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4911 | 49.11% |
| Acute Oral Toxicity (c) | III | 0.6514 | 65.14% |
| Estrogen receptor binding | + | 0.5462 | 54.62% |
| Androgen receptor binding | + | 0.7614 | 76.14% |
| Thyroid receptor binding | + | 0.8289 | 82.89% |
| Glucocorticoid receptor binding | + | 0.8234 | 82.34% |
| Aromatase binding | + | 0.7421 | 74.21% |
| PPAR gamma | + | 0.7911 | 79.11% |
| Honey bee toxicity | - | 0.6209 | 62.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5447 | 54.47% |
| Fish aquatic toxicity | + | 0.9356 | 93.56% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.12% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.29% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.45% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.08% | 99.15% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.60% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 92.79% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.77% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.81% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.72% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.54% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.33% | 92.29% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.73% | 89.44% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.38% | 92.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.15% | 89.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.59% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.00% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.96% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.77% | 97.31% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.53% | 96.21% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.31% | 96.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.07% | 89.50% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.99% | 96.06% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.79% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.53% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.93% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.23% | 93.10% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.83% | 96.37% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.67% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16131391 |
| LOTUS | LTS0027554 |
| wikiData | Q104170050 |