Cyrmenin B2
| Internal ID | c629f919-a41f-4b22-ad5c-e4949cece47e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl (Z)-2-[2-[[(2E,4Z)-2,10-dimethylundeca-2,4-dienoyl]amino]prop-2-enoylamino]-3-methoxyprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32N2O5/c1-15(2)12-10-8-7-9-11-13-16(3)19(24)22-17(4)20(25)23-18(14-27-5)21(26)28-6/h9,11,13-15H,4,7-8,10,12H2,1-3,5-6H3,(H,22,24)(H,23,25)/b11-9-,16-13+,18-14- |
| InChI Key | PERDMKQFFPTEJL-PFSSXTEVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32N2O5 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.23112213 g/mol |
| Topological Polar Surface Area (TPSA) | 93.70 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8667 | 86.67% |
| Caco-2 | - | 0.5599 | 55.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6622 | 66.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.7089 | 70.89% |
| P-glycoprotein inhibitior | + | 0.6976 | 69.76% |
| P-glycoprotein substrate | + | 0.5187 | 51.87% |
| CYP3A4 substrate | + | 0.6129 | 61.29% |
| CYP2C9 substrate | - | 0.6162 | 61.62% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | + | 0.6347 | 63.47% |
| CYP2C9 inhibition | - | 0.6794 | 67.94% |
| CYP2C19 inhibition | - | 0.7310 | 73.10% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.8104 | 81.04% |
| CYP2C8 inhibition | - | 0.7219 | 72.19% |
| CYP inhibitory promiscuity | - | 0.8149 | 81.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7223 | 72.23% |
| Carcinogenicity (trinary) | Non-required | 0.6056 | 60.56% |
| Eye corrosion | - | 0.9693 | 96.93% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.7427 | 74.27% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6444 | 64.44% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6341 | 63.41% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5634 | 56.34% |
| Acute Oral Toxicity (c) | III | 0.6393 | 63.93% |
| Estrogen receptor binding | + | 0.6893 | 68.93% |
| Androgen receptor binding | - | 0.5642 | 56.42% |
| Thyroid receptor binding | + | 0.6380 | 63.80% |
| Glucocorticoid receptor binding | + | 0.5465 | 54.65% |
| Aromatase binding | + | 0.5322 | 53.22% |
| PPAR gamma | + | 0.7434 | 74.34% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.47% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.40% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.06% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.61% | 95.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.89% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.24% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.30% | 94.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.98% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.33% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.70% | 97.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.32% | 87.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.21% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.47% | 97.06% |
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 | 11188521 |
| LOTUS | LTS0064671 |
| wikiData | Q105207275 |