(+/-)-Dihydrosetoclavine
| Internal ID | 58382671-b9fb-476d-b503-bbd85ee67fe0 |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives |
| IUPAC Name | (6aR,9S,10aR)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ol |
| SMILES (Canonical) | CC1(CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C)O |
| SMILES (Isomeric) | C[C@@]1(C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C)O |
| InChI | InChI=1S/C16H20N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,8,12,14,17,19H,6-7,9H2,1-2H3/t12-,14-,16+/m1/s1 |
| InChI Key | PYBBWVXSIFAQEZ-XPKDYRNWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20N2O |
| Molecular Weight | 256.34 g/mol |
| Exact Mass | 256.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 39.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (+/-)-Dihydrosetoclavine |
| Dihydrosetoclavine, (+-)- |
| UNII-8F8EDX4HGK |
| 77784-49-7 |
| Ergolin-8-ol, 6,8-dimethyl-, (8alpha)-(+/-)- |
| Dihydrosetoclavine |
| SCHEMBL22620566 |
| ERGOLIN-8-OL, 6,8-DIMETHYL-, (8.ALPHA.)-(+/-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.7588 | 75.88% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5732 | 57.32% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8353 | 83.53% |
| P-glycoprotein inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein substrate | + | 0.5993 | 59.93% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5595 | 55.95% |
| CYP3A4 inhibition | - | 0.8064 | 80.64% |
| CYP2C9 inhibition | - | 0.9276 | 92.76% |
| CYP2C19 inhibition | - | 0.8573 | 85.73% |
| CYP2D6 inhibition | - | 0.5812 | 58.12% |
| CYP1A2 inhibition | - | 0.8192 | 81.92% |
| CYP2C8 inhibition | - | 0.8053 | 80.53% |
| CYP inhibitory promiscuity | - | 0.9306 | 93.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6672 | 66.72% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9913 | 99.13% |
| Skin irritation | - | 0.7631 | 76.31% |
| Skin corrosion | - | 0.8905 | 89.05% |
| Ames mutagenesis | + | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8366 | 83.66% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.7824 | 78.24% |
| skin sensitisation | - | 0.8575 | 85.75% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7307 | 73.07% |
| Acute Oral Toxicity (c) | II | 0.4867 | 48.67% |
| Estrogen receptor binding | + | 0.5481 | 54.81% |
| Androgen receptor binding | - | 0.6533 | 65.33% |
| Thyroid receptor binding | - | 0.5332 | 53.32% |
| Glucocorticoid receptor binding | - | 0.5404 | 54.04% |
| Aromatase binding | - | 0.5772 | 57.72% |
| PPAR gamma | - | 0.7566 | 75.66% |
| Honey bee toxicity | - | 0.8812 | 88.12% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4799 | 47.99% |
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 | 98.89% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.06% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.69% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 94.11% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.80% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.11% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.03% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.85% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.39% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.32% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.48% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.81% | 95.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.69% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.15% | 90.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.16% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583959 |
| LOTUS | LTS0026649 |
| wikiData | Q75069811 |