From Dolabella auricularia (sea hare)
| Internal ID | 853c4e85-0d32-4d75-bf6b-b26f143e6196 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide |
| SMILES (Canonical) | CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C |
| SMILES (Isomeric) | CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C |
| InChI | InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51) |
| InChI Key | OFDNQWIFNXBECV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H68N6O6S |
| Molecular Weight | 785.10 g/mol |
| Exact Mass | 784.49210508 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 21 |
| From Dolabella auricularia (sea hare) |
| Neuro_000215 |
| SCHEMBL13840941 |
| FT-0699905 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9254 | 92.54% |
| Caco-2 | - | 0.8397 | 83.97% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | + | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.9225 | 92.25% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9297 | 92.97% |
| P-glycoprotein inhibitior | + | 0.7606 | 76.06% |
| P-glycoprotein substrate | + | 0.9343 | 93.43% |
| CYP3A4 substrate | + | 0.7164 | 71.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7456 | 74.56% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6361 | 63.61% |
| CYP2C19 inhibition | + | 0.5285 | 52.85% |
| CYP2D6 inhibition | - | 0.8898 | 88.98% |
| CYP1A2 inhibition | - | 0.7585 | 75.85% |
| CYP2C8 inhibition | + | 0.6980 | 69.80% |
| CYP inhibitory promiscuity | - | 0.7119 | 71.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9184 | 91.84% |
| Skin irritation | - | 0.7915 | 79.15% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7739 | 77.39% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7159 | 71.59% |
| skin sensitisation | - | 0.8713 | 87.13% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8854 | 88.54% |
| Acute Oral Toxicity (c) | III | 0.6704 | 67.04% |
| Estrogen receptor binding | + | 0.7734 | 77.34% |
| Androgen receptor binding | + | 0.7344 | 73.44% |
| Thyroid receptor binding | + | 0.5417 | 54.17% |
| Glucocorticoid receptor binding | + | 0.7629 | 76.29% |
| Aromatase binding | + | 0.6131 | 61.31% |
| PPAR gamma | + | 0.7527 | 75.27% |
| Honey bee toxicity | - | 0.7273 | 72.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9284 | 92.84% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.62% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.82% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.21% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.14% | 99.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.47% | 99.18% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.43% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.24% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.94% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.88% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.03% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.33% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.82% | 93.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.93% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.77% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.18% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.91% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.78% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.68% | 95.93% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 80.68% | 92.22% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.34% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
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 | 100208 |
| LOTUS | LTS0200708 |
| wikiData | Q104246146 |