Cyrmenin A
| Internal ID | ea1f3784-0a3b-47d6-a947-8b0fa7dfcfcb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl (Z)-2-[2-[[(2E,4Z)-2,11-dimethyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]-3-methoxyprop-2-enoate |
| SMILES (Canonical) | CC(C)CCCCCC=CC=C(C)C(=O)NC(=C)C(=O)NC(=COC)C(=O)OC |
| SMILES (Isomeric) | CC(C)CCCCC/C=C\C=C(/C)\C(=O)NC(=C)C(=O)N/C(=C\OC)/C(=O)OC |
| InChI | InChI=1S/C22H34N2O5/c1-16(2)13-11-9-7-8-10-12-14-17(3)20(25)23-18(4)21(26)24-19(15-28-5)22(27)29-6/h10,12,14-16H,4,7-9,11,13H2,1-3,5-6H3,(H,23,25)(H,24,26)/b12-10-,17-14+,19-15- |
| InChI Key | VCWYTXXFJMLXBV-PBYGZRPHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34N2O5 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.24677219 g/mol |
| Topological Polar Surface Area (TPSA) | 93.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| SCHEMBL16431743 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8871 | 88.71% |
| Caco-2 | - | 0.6468 | 64.68% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6975 | 69.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.5918 | 59.18% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.5270 | 52.70% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.6162 | 61.62% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | + | 0.6394 | 63.94% |
| CYP2C9 inhibition | - | 0.6593 | 65.93% |
| CYP2C19 inhibition | - | 0.7160 | 71.60% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.8219 | 82.19% |
| CYP2C8 inhibition | - | 0.6975 | 69.75% |
| CYP inhibitory promiscuity | - | 0.8198 | 81.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7323 | 73.23% |
| Carcinogenicity (trinary) | Non-required | 0.6197 | 61.97% |
| Eye corrosion | - | 0.9677 | 96.77% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6788 | 67.88% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6216 | 62.16% |
| skin sensitisation | - | 0.8656 | 86.56% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5651 | 56.51% |
| Acute Oral Toxicity (c) | III | 0.6574 | 65.74% |
| Estrogen receptor binding | + | 0.6638 | 66.38% |
| Androgen receptor binding | - | 0.5460 | 54.60% |
| Thyroid receptor binding | + | 0.5946 | 59.46% |
| Glucocorticoid receptor binding | + | 0.5717 | 57.17% |
| Aromatase binding | - | 0.5509 | 55.09% |
| PPAR gamma | + | 0.7411 | 74.11% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 95.39% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.40% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.22% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.86% | 95.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.76% | 97.29% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.89% | 92.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.51% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.24% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.31% | 83.82% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.30% | 94.00% |
| 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 | 83.14% | 97.47% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.48% | 92.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.90% | 97.06% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.39% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11486582 |
| LOTUS | LTS0050946 |
| wikiData | Q105284012 |