Antibiotic A-40926 A1
| Internal ID | b05a739e-c9d1-40f6-9329-358e1f93b885 |
| 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-(undecanoylamino)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) | CCCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)O)O)Cl)C(=O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)O)O)Cl)C(=O)O)O)O |
| InChI | InChI=1S/C82H86Cl2N8O29/c1-3-4-5-6-7-8-9-10-11-55(98)87-64-67(101)69(103)72(80(113)114)121-81(64)120-71-52-26-37-27-53(71)117-49-21-16-36(24-44(49)83)65(99)63-78(110)91-62(79(111)112)42-28-38(94)29-51(118-82-70(104)68(102)66(100)54(32-93)119-82)56(42)41-23-34(14-19-46(41)95)59(75(107)92-63)88-76(108)60(37)89-77(109)61-43-30-40(31-48(97)57(43)84)116-50-25-35(15-20-47(50)96)58(85-2)74(106)86-45(73(105)90-61)22-33-12-17-39(115-52)18-13-33/h12-21,23-31,45,54,58-70,72,81-82,85,93-97,99-104H,3-11,22,32H2,1-2H3,(H,86,106)(H,87,98)(H,88,108)(H,89,109)(H,90,105)(H,91,110)(H,92,107)(H,111,112)(H,113,114)/t45-,54-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68+,69+,70+,72+,81-,82+/m1/s1 |
| InChI Key | KFFFTRROFFANLL-PKPPEPSOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C82H86Cl2N8O29 |
| Molecular Weight | 1718.50 g/mol |
| Exact Mass | 1716.4877741 g/mol |
| Topological Polar Surface Area (TPSA) | 578.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 18 |
| Antibiotic A-40926 A1 |
| 4E60GZ933I |
| 110882-83-2 |
| UNII-4E60GZ933I |
| Ristomycin A aglycone, 5,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxoundecyl)amino)-beta-D-glucopyranuronosyl)-42-o-alpha-D-mannopyranosyl-N15-methyl- |
| A-40926 A |
| Q27259473 |
| RISTOMYCIN A AGLYCONE, 5,31-DICHLORO-7-DEMETHYL-64-O-DEMETHYL-19-DEOXY-56-O-(2-DEOXY-2-((1-OXOUNDECYL)AMINO)-.BETA.-D-GLUCOPYRANURONOSYL)-42-O-.ALPHA.-D-MANNOPYRANOSYL-N15-METHYL- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7308 | 73.08% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Nucleus | 0.4634 | 46.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8100 | 81.00% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8243 | 82.43% |
| CYP3A4 substrate | + | 0.7580 | 75.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.6355 | 63.55% |
| CYP2C9 inhibition | - | 0.8471 | 84.71% |
| CYP2C19 inhibition | - | 0.7669 | 76.69% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | - | 0.8160 | 81.60% |
| CYP2C8 inhibition | + | 0.8843 | 88.43% |
| CYP inhibitory promiscuity | - | 0.7294 | 72.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7610 | 76.10% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5376 | 53.76% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6810 | 68.10% |
| Acute Oral Toxicity (c) | III | 0.6434 | 64.34% |
| Estrogen receptor binding | + | 0.5821 | 58.21% |
| Androgen receptor binding | + | 0.7529 | 75.29% |
| Thyroid receptor binding | + | 0.8016 | 80.16% |
| Glucocorticoid receptor binding | + | 0.7896 | 78.96% |
| Aromatase binding | + | 0.7256 | 72.56% |
| PPAR gamma | + | 0.7891 | 78.91% |
| Honey bee toxicity | - | 0.6259 | 62.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5894 | 58.94% |
| Fish aquatic toxicity | + | 0.9502 | 95.02% |
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 | 99.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.88% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.34% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.58% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.52% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 93.71% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.73% | 93.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.52% | 96.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.15% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.73% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.67% | 89.62% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.76% | 92.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.53% | 92.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.00% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.78% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.21% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.58% | 85.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.47% | 91.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.41% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 17748712 |
| LOTUS | LTS0062570 |
| wikiData | Q27259473 |