Somocystinamide A
| Internal ID | 81b7f200-e363-4adb-a8b0-cc20e1fba192 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-13-[methyl-[(1E)-penta-1,4-dienyl]amino]-13-oxotridec-3-enyl]disulfanyl]-N-methyl-N-[(1E)-penta-1,4-dienyl]tridec-10-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1 |
| InChI Key | UJORQZOJHPJQER-OVAGAFHPSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C42H70N4O4S2 |
| Molecular Weight | 759.20 g/mol |
| Exact Mass | 758.48384907 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 9.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 33 |
| SCHEMBL2228914 |
| CHEMBL5090059 |
| CHEBI:66512 |
| DTXSID001334735 |
| Q27135117 |
| (10E,12R,10'E,12'R)-13,13'-disulfanediylbis{12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]tridec-10-enamide} |
| (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-13-[methyl-[(1E)-penta-1,4-dienyl]amino]-13-oxotridec-3-enyl]disulfanyl]-N-methyl-N-[(1E)-penta-1,4-dienyl]tridec-10-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4599 | 45.99% |
| Caco-2 | - | 0.8468 | 84.68% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6402 | 64.02% |
| OATP2B1 inhibitior | + | 0.5716 | 57.16% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | + | 0.7645 | 76.45% |
| P-glycoprotein substrate | - | 0.6072 | 60.72% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | + | 0.7578 | 75.78% |
| CYP2C9 inhibition | - | 0.7846 | 78.46% |
| CYP2C19 inhibition | - | 0.7578 | 75.78% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | - | 0.8619 | 86.19% |
| CYP inhibitory promiscuity | - | 0.9223 | 92.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | - | 0.9032 | 90.32% |
| Skin irritation | - | 0.7357 | 73.57% |
| Skin corrosion | - | 0.9007 | 90.07% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7060 | 70.60% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.5495 | 54.95% |
| Thyroid receptor binding | - | 0.5079 | 50.79% |
| Glucocorticoid receptor binding | + | 0.6462 | 64.62% |
| Aromatase binding | + | 0.5434 | 54.34% |
| PPAR gamma | + | 0.6669 | 66.69% |
| Honey bee toxicity | - | 0.7408 | 74.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8956 | 89.56% |
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 | 97.57% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.05% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 93.94% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.70% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.96% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.48% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.31% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.73% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.27% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.14% | 96.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.34% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.67% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11115357 |
| LOTUS | LTS0134738 |
| wikiData | Q27135117 |