[(6aR,9S,10R,10aS)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
| Internal ID | bd989289-4273-4711-b62a-4b389ce0c699 |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives |
| IUPAC Name | [(6aR,9S,10R,10aS)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate |
| SMILES (Canonical) | CC1CN(C2CC3=C(NC4=CC=CC(=C34)C2C1OC(=O)C)C(C)(C)C=C)C |
| SMILES (Isomeric) | C[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@@H]2[C@@H]1OC(=O)C)C(C)(C)C=C)C |
| InChI | InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20-,21+/m0/s1 |
| InChI Key | OSICWVVWEXKSBD-NHOOAETJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O2 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.230728204 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(6aR,9S,10R,10aS)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/389a9b50-810d-11ee-8435-89d4abc3e15c.jpg "2D Structure of [(6aR,9S,10R,10aS)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | + | 0.5806 | 58.06% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4676 | 46.76% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.6237 | 62.37% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5701 | 57.01% |
| P-glycoprotein inhibitior | - | 0.4605 | 46.05% |
| P-glycoprotein substrate | + | 0.6043 | 60.43% |
| CYP3A4 substrate | + | 0.6865 | 68.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3484 | 34.84% |
| CYP3A4 inhibition | + | 0.8160 | 81.60% |
| CYP2C9 inhibition | - | 0.8055 | 80.55% |
| CYP2C19 inhibition | - | 0.7570 | 75.70% |
| CYP2D6 inhibition | + | 0.5778 | 57.78% |
| CYP1A2 inhibition | + | 0.5471 | 54.71% |
| CYP2C8 inhibition | - | 0.6335 | 63.35% |
| CYP inhibitory promiscuity | - | 0.5797 | 57.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5616 | 56.16% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9635 | 96.35% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.6263 | 62.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7849 | 78.49% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6503 | 65.03% |
| Acute Oral Toxicity (c) | III | 0.5495 | 54.95% |
| Estrogen receptor binding | + | 0.6704 | 67.04% |
| Androgen receptor binding | + | 0.6634 | 66.34% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6305 | 63.05% |
| PPAR gamma | + | 0.5178 | 51.78% |
| Honey bee toxicity | - | 0.7654 | 76.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.13% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.03% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.06% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.08% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.10% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.66% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.65% | 97.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.59% | 95.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.23% | 96.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.58% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.45% | 95.71% |
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 | 163187282 |
| LOTUS | LTS0107412 |
| wikiData | Q105198911 |