7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol
| Internal ID | f9bbdd2b-a5b1-492e-bc33-0afa14aba15b |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives |
| IUPAC Name | 7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol |
| SMILES (Canonical) | CC1CN(C2CC3=C(NC4=CC=CC(=C34)C2C1O)C(C)(C)C=C)C |
| SMILES (Isomeric) | CC1CN(C2CC3=C(NC4=CC=CC(=C34)C2C1O)C(C)(C)C=C)C |
| InChI | InChI=1S/C21H28N2O/c1-6-21(3,4)20-14-10-16-18(19(24)12(2)11-23(16)5)13-8-7-9-15(22-20)17(13)14/h6-9,12,16,18-19,22,24H,1,10-11H2,2-5H3 |
| InChI Key | VCXCXXJJHZVDSD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28N2O |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.220163521 g/mol |
| Topological Polar Surface Area (TPSA) | 39.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol](https://plantaedb.com/storage/docs/compounds/2023/11/79-dimethyl-5-2-methylbut-3-en-2-yl-66a891010a-hexahydro-4h-indolo43-fgquinolin-10-ol.jpg "2D Structure of 7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9521 | 95.21% |
| Caco-2 | + | 0.7098 | 70.98% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5156 | 51.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7829 | 78.29% |
| P-glycoprotein inhibitior | - | 0.7954 | 79.54% |
| P-glycoprotein substrate | + | 0.6473 | 64.73% |
| CYP3A4 substrate | + | 0.6394 | 63.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6017 | 60.17% |
| CYP3A4 inhibition | + | 0.5786 | 57.86% |
| CYP2C9 inhibition | - | 0.8260 | 82.60% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | + | 0.5525 | 55.25% |
| CYP1A2 inhibition | + | 0.5112 | 51.12% |
| CYP2C8 inhibition | - | 0.6716 | 67.16% |
| CYP inhibitory promiscuity | - | 0.6990 | 69.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9861 | 98.61% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9006 | 90.06% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7137 | 71.37% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8040 | 80.40% |
| Acute Oral Toxicity (c) | III | 0.5388 | 53.88% |
| Estrogen receptor binding | + | 0.6440 | 64.40% |
| Androgen receptor binding | + | 0.6377 | 63.77% |
| Thyroid receptor binding | + | 0.6760 | 67.60% |
| Glucocorticoid receptor binding | - | 0.5880 | 58.80% |
| Aromatase binding | + | 0.5587 | 55.87% |
| PPAR gamma | - | 0.5382 | 53.82% |
| Honey bee toxicity | - | 0.8370 | 83.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
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 | 99.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.80% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.27% | 93.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.68% | 97.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.95% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.93% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.28% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.94% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.66% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.23% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.31% | 83.82% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.87% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.44% | 98.46% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.21% | 81.29% |
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 | 56677549 |
| LOTUS | LTS0254716 |
| wikiData | Q104199235 |