Ristomycin A aglycone, 5,22,31,45,55-pentachloro-7-demethyl-64-O-demethyl-34-O-((2-deoxy-2-((1-oxodecyl)amino)-alpha-D-glucopyranuronosyl)amino)-44-O-beta-D-glucopyranosyl-56-O-beta-D-mannopyranosyl-N15-methyl-
| Internal ID | d473b8b5-9af9-499f-850b-1ac324507692 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[3-carboxy-6-(decanoylamino)-4,5-dihydroxyoxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-64-[4,5,6-trihydroxy-3-(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/C87H91Cl5N8O35/c1-3-4-5-6-7-8-9-10-52(107)94-81-68(113)66(111)54(82(122)123)86(134-81)131-71-33-18-42(90)73(43(91)19-33)129-50-22-32-21-49(74(50)133-85-39(27-101)64(109)69(114)84(126)135-85)128-47-14-12-30(16-40(47)88)63(108)61-79(120)97-59(38-25-35(26-46(106)55(38)92)127-48-20-29(11-13-44(48)104)56(93-2)75(116)99-61)78(119)96-58(32)76(117)95-57-31-15-37(72(41(89)17-31)132-87-70(115)67(112)65(110)51(28-102)130-87)53-36(23-34(103)24-45(53)105)60(83(124)125)98-80(121)62(71)100-77(57)118/h11-26,39,51,54,56-71,81,84-87,93,101-106,108-115,126H,3-10,27-28H2,1-2H3,(H,94,107)(H,95,117)(H,96,119)(H,97,120)(H,98,121)(H,99,116)(H,100,118)(H,122,123)(H,124,125) |
| InChI Key | WYCHNRSSNSYYGA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C87H91Cl5N8O35 |
| Molecular Weight | 1985.90 g/mol |
| Exact Mass | 1984.399995 g/mol |
| Topological Polar Surface Area (TPSA) | 677.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 34 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 20 |
| MM-55268 |
| Ristomycin A aglycone, 5,22,31,45,55-pentachloro-7-demethyl-64-O-demethyl-34-O-((2-deoxy-2-((1-oxodecyl)amino)-alpha-D-glucopyranuronosyl)amino)-44-O-beta-D-glucopyranosyl-56-O-beta-D-mannopyranosyl-N15-methyl- |
| Ristomycin A aglycone, 5,22,31,45,55-pentachloro-7-demethyl-64-O-demethyl-34-O-((2-deoxy-2-((1-oxydecyl)amino)-alpha-D-glucopyranuronosyl)amino)-44-O-beta-D-glucopyranosyl-56-O-beta-D-mannopyranosyl-N15-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7086 | 70.86% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.4709 | 47.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8047 | 80.47% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8348 | 83.48% |
| CYP3A4 substrate | + | 0.7623 | 76.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.6548 | 65.48% |
| CYP2C9 inhibition | - | 0.8367 | 83.67% |
| CYP2C19 inhibition | - | 0.7475 | 74.75% |
| CYP2D6 inhibition | - | 0.8347 | 83.47% |
| CYP1A2 inhibition | - | 0.8077 | 80.77% |
| CYP2C8 inhibition | + | 0.8824 | 88.24% |
| CYP inhibitory promiscuity | - | 0.7337 | 73.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7457 | 74.57% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5876 | 58.76% |
| skin sensitisation | - | 0.8575 | 85.75% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7201 | 72.01% |
| Acute Oral Toxicity (c) | III | 0.6489 | 64.89% |
| Estrogen receptor binding | - | 0.4827 | 48.27% |
| Androgen receptor binding | + | 0.7621 | 76.21% |
| Thyroid receptor binding | + | 0.8263 | 82.63% |
| Glucocorticoid receptor binding | + | 0.8219 | 82.19% |
| Aromatase binding | + | 0.7561 | 75.61% |
| PPAR gamma | + | 0.7835 | 78.35% |
| Honey bee toxicity | - | 0.6226 | 62.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5994 | 59.94% |
| Fish aquatic toxicity | + | 0.9378 | 93.78% |
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 | 99.65% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.47% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.40% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.22% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.89% | 89.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.35% | 92.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.87% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.42% | 92.08% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.80% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.32% | 90.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.93% | 97.31% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.92% | 94.45% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.10% | 97.78% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.84% | 96.37% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.04% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.55% | 89.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.42% | 96.90% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.32% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.76% | 91.49% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.29% | 89.44% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.91% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.82% | 91.19% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.13% | 96.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 16132238 |
| LOTUS | LTS0229429 |
| wikiData | Q105322059 |