Epoxyagroclavine-1
| Internal ID | 2c3103eb-36bd-40f8-a077-8bc35908c754 |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives |
| IUPAC Name | (2S,3S,5R,8R)-5,7-dimethyl-4-oxa-7,12-diazapentacyclo[8.6.1.02,8.03,5.013,17]heptadeca-1(17),10,13,15-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18N2O/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3/t12-,14+,15+,16-/m1/s1 |
| InChI Key | WASFVUNJIDBCHV-SYAUCNOPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H18N2O |
| Molecular Weight | 254.33 g/mol |
| Exact Mass | 254.141913202 g/mol |
| Topological Polar Surface Area (TPSA) | 31.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 82564-34-9 |
| Epoxyagroclavine |
| (2S,3S,5R,8R)-5,7-dimethyl-4-oxa-7,12-diazapentacyclo[8.6.1.02,8.03,5.013,17]heptadeca-1(17),10,13,15-tetraene |
| Q15410942 |
| Ergoline, 8,9-epoxy-6,8-dimethyl-, (8beta,9beta,10beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.7486 | 74.86% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6590 | 65.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8833 | 88.33% |
| P-glycoprotein inhibitior | - | 0.9399 | 93.99% |
| P-glycoprotein substrate | + | 0.6001 | 60.01% |
| CYP3A4 substrate | + | 0.6545 | 65.45% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | + | 0.5351 | 53.51% |
| CYP3A4 inhibition | + | 0.6118 | 61.18% |
| CYP2C9 inhibition | - | 0.8532 | 85.32% |
| CYP2C19 inhibition | - | 0.7641 | 76.41% |
| CYP2D6 inhibition | - | 0.6476 | 64.76% |
| CYP1A2 inhibition | - | 0.6497 | 64.97% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | - | 0.7922 | 79.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6659 | 66.59% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9949 | 99.49% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9033 | 90.33% |
| Ames mutagenesis | + | 0.7363 | 73.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8708 | 87.08% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6699 | 66.99% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5876 | 58.76% |
| Acute Oral Toxicity (c) | III | 0.4646 | 46.46% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5432 | 54.32% |
| Thyroid receptor binding | + | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | - | 0.5105 | 51.05% |
| Aromatase binding | + | 0.5482 | 54.82% |
| PPAR gamma | - | 0.7851 | 78.51% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4521 | 45.21% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.62% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.17% | 96.39% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.98% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.23% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.14% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.50% | 88.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.38% | 95.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.22% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.78% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.28% | 85.30% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.27% | 83.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
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 | 133945 |
| LOTUS | LTS0249595 |
| wikiData | Q15410942 |