Antibiotic A-40926 B0
| Internal ID | 8874cae1-7101-4329-b3c3-5aa5360185d1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-5,32-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C83H88Cl2N8O29/c1-33(2)10-8-6-4-5-7-9-11-56(99)88-65-68(102)70(104)73(81(114)115)122-82(65)121-72-53-26-38-27-54(72)118-50-21-16-37(24-45(50)84)66(100)64-79(111)92-63(80(112)113)43-28-39(95)29-52(119-83-71(105)69(103)67(101)55(32-94)120-83)57(43)42-23-35(14-19-47(42)96)60(76(108)93-64)89-77(109)61(38)90-78(110)62-44-30-41(31-49(98)58(44)85)117-51-25-36(15-20-48(51)97)59(86-3)75(107)87-46(74(106)91-62)22-34-12-17-40(116-53)18-13-34/h12-21,23-31,33,46,55,59-71,73,82-83,86,94-98,100-105H,4-11,22,32H2,1-3H3,(H,87,107)(H,88,99)(H,89,109)(H,90,110)(H,91,106)(H,92,111)(H,93,108)(H,112,113)(H,114,115)/t46-,55-,59-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,73+,82-,83+/m1/s1 |
| InChI Key | PZMMGNLKWHJGSE-PSDJNXLUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C83H88Cl2N8O29 |
| Molecular Weight | 1732.50 g/mol |
| Exact Mass | 1730.5034242 g/mol |
| Topological Polar Surface Area (TPSA) | 577.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 18 |
| MBP3L2793V |
| Parvodicin C1 |
| 110882-84-3 |
| Dalbavancin Impurity |
| UNII-MBP3L2793V |
| Ristomycin A aglycone, 5,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((10-methyl-1-oxoundecyl)amino)-beta-D-glucopyranuronosyl)-42-o-alpha-D-mannopyranosyl-N15-methyl- |
| A-40926 B |
| Q27283821 |
| RISTOMYCIN A AGLYCONE, 5,31-DICHLORO-7-DEMETHYL-64-O-DEMETHYL-19-DEOXY-56-O-(2-DEOXY-2-((10-METHYL-1-OXOUNDECYL)AMINO)-.BETA.-D-GLUCOPYRANURONOSYL)-42-O-.ALPHA.-D-MANNOPYRANOSYL-N15-METHYL- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6670 | 66.70% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Nucleus | 0.4853 | 48.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8168 | 81.68% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9735 | 97.35% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8292 | 82.92% |
| CYP3A4 substrate | + | 0.7600 | 76.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8402 | 84.02% |
| CYP3A4 inhibition | - | 0.5375 | 53.75% |
| CYP2C9 inhibition | - | 0.8475 | 84.75% |
| CYP2C19 inhibition | - | 0.8071 | 80.71% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | - | 0.8682 | 86.82% |
| CYP2C8 inhibition | + | 0.8751 | 87.51% |
| CYP inhibitory promiscuity | - | 0.7764 | 77.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5620 | 56.20% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7553 | 75.53% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5626 | 56.26% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5648 | 56.48% |
| Acute Oral Toxicity (c) | III | 0.6456 | 64.56% |
| Estrogen receptor binding | + | 0.5821 | 58.21% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | + | 0.8023 | 80.23% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | + | 0.7366 | 73.66% |
| PPAR gamma | + | 0.7979 | 79.79% |
| Honey bee toxicity | - | 0.6144 | 61.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5347 | 53.47% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.96% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.88% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.02% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.00% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.82% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 96.04% | 85.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.75% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.60% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.74% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.18% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.87% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.90% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.53% | 96.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.92% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.35% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.97% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.53% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.37% | 92.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.19% | 96.90% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.90% | 89.44% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.41% | 99.35% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.00% | 96.47% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.45% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.44% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.34% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.33% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.25% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.22% | 86.92% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.69% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.32% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.24% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.18% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.91% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.10% | 90.08% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 17748695 |
| LOTUS | LTS0172650 |
| wikiData | Q27283821 |