[1-Amino-3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-(3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl)-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate
| Internal ID | da999e81-7b9f-4fc9-92f9-0181053c68ee |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | [1-amino-3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-(3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl)-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49) |
| InChI Key | XLDIAUNLPWGNHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58N4O11S |
| Molecular Weight | 754.90 g/mol |
| Exact Mass | 754.38227985 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [1-Amino-3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-(3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl)-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/d5ef64c0-85fd-11ee-a9c2-05df8958a0b1.jpg "2D Structure of [1-Amino-3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-(3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl)-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4578 | 45.78% |
| Caco-2 | - | 0.8534 | 85.34% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3587 | 35.87% |
| OATP2B1 inhibitior | + | 0.5708 | 57.08% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9897 | 98.97% |
| P-glycoprotein inhibitior | + | 0.7754 | 77.54% |
| P-glycoprotein substrate | + | 0.8099 | 80.99% |
| CYP3A4 substrate | + | 0.7111 | 71.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.9172 | 91.72% |
| CYP2C9 inhibition | - | 0.7267 | 72.67% |
| CYP2C19 inhibition | - | 0.6909 | 69.09% |
| CYP2D6 inhibition | - | 0.8593 | 85.93% |
| CYP1A2 inhibition | - | 0.7179 | 71.79% |
| CYP2C8 inhibition | + | 0.6572 | 65.72% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5503 | 55.03% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9089 | 90.89% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4204 | 42.04% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8198 | 81.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5758 | 57.58% |
| Acute Oral Toxicity (c) | III | 0.5774 | 57.74% |
| Estrogen receptor binding | + | 0.8538 | 85.38% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | + | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | + | 0.7209 | 72.09% |
| Aromatase binding | + | 0.5903 | 59.03% |
| PPAR gamma | + | 0.7629 | 76.29% |
| Honey bee toxicity | - | 0.7316 | 73.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7255 | 72.55% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.40% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.73% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.52% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.51% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.50% | 91.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.54% | 98.03% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.88% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.19% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.50% | 88.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.37% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.32% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.04% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.93% | 94.66% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.52% | 92.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.49% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.10% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.98% | 83.82% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.06% | 91.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.89% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.76% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.06% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.81% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.55% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.05% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.38% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.37% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.15% | 92.97% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.49% | 95.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.70% | 95.83% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.37% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.24% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.94% | 98.59% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.92% | 97.64% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.51% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.41% | 93.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.14% | 96.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.79% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.72% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.48% | 96.90% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.19% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.08% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.92% | 92.68% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 80.75% | 98.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.59% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.54% | 91.24% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.42% | 95.92% |
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 | 75069697 |
| LOTUS | LTS0064077 |
| wikiData | Q104201091 |