Cyrmenin B1
| Internal ID | 78f6bebb-2298-426a-898a-da7eaafd0f12 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl (Z)-3-methoxy-2-[2-[[(2E,4Z)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]prop-2-enoate |
| SMILES (Canonical) | CCCCCCCC=CC=C(C)C(=O)NC(=C)C(=O)NC(=COC)C(=O)OC |
| SMILES (Isomeric) | CCCCCCC/C=C\C=C(/C)\C(=O)NC(=C)C(=O)N/C(=C\OC)/C(=O)OC |
| InChI | InChI=1S/C21H32N2O5/c1-6-7-8-9-10-11-12-13-14-16(2)19(24)22-17(3)20(25)23-18(15-27-4)21(26)28-5/h12-15H,3,6-11H2,1-2,4-5H3,(H,22,24)(H,23,25)/b13-12-,16-14+,18-15- |
| InChI Key | WCQZHMYXJPCKJF-YKISTCFVSA-N |
| Popularity | 1 reference 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 | 4.70 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| methyl (Z)-3-methoxy-2-(2-(((2E,4Z)-2-methyldodeca-2,4-dienoyl)amino)prop-2-enoylamino)prop-2-enoate |
| methyl (Z)-3-methoxy-2-[2-[[(2E,4Z)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]prop-2-enoate |
| RefChem:130167 |
| 675150-04-6 |
| SCHEMBL29885949 |
| CHEBI:188564 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9109 | 91.09% |
| Caco-2 | - | 0.6518 | 65.18% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6025 | 60.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.5675 | 56.75% |
| P-glycoprotein inhibitior | + | 0.6817 | 68.17% |
| P-glycoprotein substrate | - | 0.5482 | 54.82% |
| CYP3A4 substrate | + | 0.5943 | 59.43% |
| CYP2C9 substrate | - | 0.6134 | 61.34% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | + | 0.6466 | 64.66% |
| CYP2C9 inhibition | - | 0.6691 | 66.91% |
| CYP2C19 inhibition | - | 0.6770 | 67.70% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.7715 | 77.15% |
| CYP2C8 inhibition | + | 0.4856 | 48.56% |
| CYP inhibitory promiscuity | - | 0.7570 | 75.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7323 | 73.23% |
| Carcinogenicity (trinary) | Non-required | 0.6018 | 60.18% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | - | 0.7492 | 74.92% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6898 | 68.98% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5966 | 59.66% |
| skin sensitisation | - | 0.8801 | 88.01% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7036 | 70.36% |
| Acute Oral Toxicity (c) | III | 0.6716 | 67.16% |
| Estrogen receptor binding | + | 0.6745 | 67.45% |
| Androgen receptor binding | - | 0.5085 | 50.85% |
| Thyroid receptor binding | + | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | + | 0.6123 | 61.23% |
| Aromatase binding | - | 0.5663 | 56.63% |
| PPAR gamma | + | 0.7359 | 73.59% |
| Honey bee toxicity | - | 0.8671 | 86.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.86% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.08% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.00% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.70% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.38% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.08% | 92.08% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.29% | 92.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.37% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.35% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.58% | 87.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.39% | 93.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.06% | 89.63% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 82.02% | 91.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.41% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.00% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11269372 |
| LOTUS | LTS0267121 |
| wikiData | Q105130504 |