1-(5,6-Dimethylheptan-2-yl)-10a,12a-dimethyl-1,2,3,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[1,2-h]quinolin-8-ol
| Internal ID | 930f4483-9747-46a3-aca9-0e40e8789f0a |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 1-(5,6-dimethylheptan-2-yl)-10a,12a-dimethyl-1,2,3,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[1,2-h]quinolin-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H47NO/c1-18(2)19(3)7-8-20(4)24-13-16-29-26-23-10-9-21-17-22(30)11-14-27(21,5)25(23)12-15-28(24,26)6/h18-22,24,30H,7-17H2,1-6H3 |
| InChI Key | LWJFCIUPNNRGOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H47NO |
| Molecular Weight | 413.70 g/mol |
| Exact Mass | 413.365765123 g/mol |
| Topological Polar Surface Area (TPSA) | 32.60 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 7.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-(5,6-Dimethylheptan-2-yl)-10a,12a-dimethyl-1,2,3,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[1,2-h]quinolin-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3ca2bdf0-8106-11ee-bb6a-835e23e21309.jpg "2D Structure of 1-(5,6-Dimethylheptan-2-yl)-10a,12a-dimethyl-1,2,3,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[1,2-h]quinolin-8-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.6470 | 64.70% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6220 | 62.20% |
| OATP2B1 inhibitior | - | 0.7258 | 72.58% |
| OATP1B1 inhibitior | + | 0.8634 | 86.34% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8582 | 85.82% |
| P-glycoprotein inhibitior | - | 0.5386 | 53.86% |
| P-glycoprotein substrate | + | 0.5512 | 55.12% |
| CYP3A4 substrate | + | 0.6572 | 65.72% |
| CYP2C9 substrate | - | 0.6375 | 63.75% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | - | 0.8281 | 82.81% |
| CYP2C9 inhibition | - | 0.7931 | 79.31% |
| CYP2C19 inhibition | - | 0.8166 | 81.66% |
| CYP2D6 inhibition | - | 0.7277 | 72.77% |
| CYP1A2 inhibition | - | 0.8506 | 85.06% |
| CYP2C8 inhibition | - | 0.7820 | 78.20% |
| CYP inhibitory promiscuity | - | 0.8724 | 87.24% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.6403 | 64.03% |
| Skin corrosion | - | 0.8189 | 81.89% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5178 | 51.78% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5314 | 53.14% |
| skin sensitisation | - | 0.7039 | 70.39% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5295 | 52.95% |
| Acute Oral Toxicity (c) | III | 0.6895 | 68.95% |
| Estrogen receptor binding | + | 0.7491 | 74.91% |
| Androgen receptor binding | + | 0.6502 | 65.02% |
| Thyroid receptor binding | + | 0.6892 | 68.92% |
| Glucocorticoid receptor binding | + | 0.7586 | 75.86% |
| Aromatase binding | + | 0.5478 | 54.78% |
| PPAR gamma | - | 0.5679 | 56.79% |
| Honey bee toxicity | - | 0.8019 | 80.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8039 | 80.39% |
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 | 97.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.74% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.61% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.25% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.27% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.22% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.02% | 95.89% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.92% | 95.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.69% | 95.93% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.37% | 92.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.90% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.36% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.33% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.76% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.60% | 90.08% |
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 | 9801870 |
| LOTUS | LTS0033002 |
| wikiData | Q104171391 |