N-(lysergyl-isoleucyl)-cyclo(phenylalanyl-prolyl)
| Internal ID | 5a6312f8-be6c-4753-84a0-05c1d26bffad |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptams |
| IUPAC Name | (6aR,9R)-N-[(2S)-1-[(3S,8aR)-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxopentan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H41N5O4/c1-4-21(2)32(36(45)41-30(16-22-10-6-5-7-11-22)34(43)40-15-9-14-28(40)35(41)44)38-33(42)24-17-26-25-12-8-13-27-31(25)23(19-37-27)18-29(26)39(3)20-24/h5-8,10-13,17,19,21,24,28-30,32,37H,4,9,14-16,18,20H2,1-3H3,(H,38,42)/t21?,24-,28-,29-,30+,32+/m1/s1 |
| InChI Key | VIKMAEPJLMVSMP-KPLDYJOPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H41N5O4 |
| Molecular Weight | 607.70 g/mol |
| Exact Mass | 607.31585481 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.7984 | 79.84% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6203 | 62.03% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.8542 | 85.42% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | + | 0.7056 | 70.56% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9947 | 99.47% |
| P-glycoprotein inhibitior | + | 0.8858 | 88.58% |
| P-glycoprotein substrate | + | 0.8531 | 85.31% |
| CYP3A4 substrate | + | 0.7786 | 77.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7366 | 73.66% |
| CYP3A4 inhibition | - | 0.5518 | 55.18% |
| CYP2C9 inhibition | - | 0.8265 | 82.65% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | - | 0.6941 | 69.41% |
| CYP2C8 inhibition | + | 0.5652 | 56.52% |
| CYP inhibitory promiscuity | - | 0.8119 | 81.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6060 | 60.60% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.7704 | 77.04% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8762 | 87.62% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.8233 | 82.33% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8309 | 83.09% |
| Acute Oral Toxicity (c) | III | 0.6272 | 62.72% |
| Estrogen receptor binding | + | 0.7933 | 79.33% |
| Androgen receptor binding | + | 0.7724 | 77.24% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | + | 0.7521 | 75.21% |
| Aromatase binding | + | 0.5493 | 54.93% |
| PPAR gamma | + | 0.8137 | 81.37% |
| Honey bee toxicity | - | 0.7910 | 79.10% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 99.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.98% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.61% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.48% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.36% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.15% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.33% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.21% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.69% | 85.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.65% | 98.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.30% | 98.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.93% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.82% | 99.18% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.07% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.30% | 90.17% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.14% | 96.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.01% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.00% | 92.97% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.81% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.90% | 89.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.68% | 85.83% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.40% | 90.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.13% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.94% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.97% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.80% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.46% | 90.71% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.44% | 91.43% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.37% | 95.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585191 |
| LOTUS | LTS0013108 |
| wikiData | Q77385502 |