QN-Quinomycin A
| Internal ID | 07da51be-eaca-44cf-90d0-7a5185811fa1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H66N10O12S2/c1-27(2)40-51(72)74-24-38(59-44(65)34-21-32-17-13-15-19-36(32)55-23-34)46(67)57-30(6)48(69)63(10)42-50(71)62(9)41(28(3)4)52(73)75-25-37(58-43(64)33-20-31-16-12-14-18-35(31)54-22-33)45(66)56-29(5)47(68)60(7)39(49(70)61(40)8)26-77-53(42)76-11/h12-23,27-30,37-42,53H,24-26H2,1-11H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65) |
| InChI Key | ZSPMUGHMAZVYBG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H66N10O12S2 |
| Molecular Weight | 1099.30 g/mol |
| Exact Mass | 1098.43030993 g/mol |
| Topological Polar Surface Area (TPSA) | 327.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6328 | 63.28% |
| Caco-2 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4989 | 49.89% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8041 | 80.41% |
| P-glycoprotein inhibitior | + | 0.7565 | 75.65% |
| P-glycoprotein substrate | + | 0.7529 | 75.29% |
| CYP3A4 substrate | + | 0.7011 | 70.11% |
| CYP2C9 substrate | - | 0.5869 | 58.69% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.5870 | 58.70% |
| CYP2C9 inhibition | - | 0.7322 | 73.22% |
| CYP2C19 inhibition | - | 0.7210 | 72.10% |
| CYP2D6 inhibition | - | 0.8619 | 86.19% |
| CYP1A2 inhibition | - | 0.6776 | 67.76% |
| CYP2C8 inhibition | + | 0.7338 | 73.38% |
| CYP inhibitory promiscuity | - | 0.9011 | 90.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7997 | 79.97% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8566 | 85.66% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9337 | 93.37% |
| Nephrotoxicity | - | 0.7809 | 78.09% |
| Acute Oral Toxicity (c) | III | 0.6094 | 60.94% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.7702 | 77.02% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.7352 | 73.52% |
| Aromatase binding | + | 0.6583 | 65.83% |
| PPAR gamma | + | 0.8166 | 81.66% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9303 | 93.03% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.52% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.22% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.51% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.08% | 92.98% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.46% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.14% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.82% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.17% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.84% | 89.67% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.65% | 88.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.76% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.31% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.75% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.40% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.36% | 89.44% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.08% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.78% | 98.75% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.68% | 89.92% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.52% | 96.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.07% | 85.11% |
| CHEMBL5028 | O14672 | ADAM10 | 82.06% | 97.50% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.05% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.83% | 93.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.42% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.28% | 91.11% |
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 | 85144343 |
| LOTUS | LTS0237065 |
| wikiData | Q77373056 |