2,6-Dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol
| Internal ID | cb827cc7-ff56-412c-bef9-f23226c87dc4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Samamine-type alkaloids > Samandarines |
| IUPAC Name | 2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3 |
| InChI Key | HJCSQOSWSRPBOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H31NO2 |
| Molecular Weight | 305.50 g/mol |
| Exact Mass | 305.235479232 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,6-Dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/26-dimethyl-19-oxa-17-azapentacyclo1421021403110610nonadecan-8-ol.jpg "2D Structure of 2,6-Dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.6140 | 61.40% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6130 | 61.30% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7457 | 74.57% |
| P-glycoprotein inhibitior | - | 0.7848 | 78.48% |
| P-glycoprotein substrate | - | 0.6022 | 60.22% |
| CYP3A4 substrate | + | 0.6750 | 67.50% |
| CYP2C9 substrate | - | 0.7786 | 77.86% |
| CYP2D6 substrate | - | 0.7190 | 71.90% |
| CYP3A4 inhibition | - | 0.9833 | 98.33% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.8278 | 82.78% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | - | 0.9264 | 92.64% |
| CYP2C8 inhibition | + | 0.4508 | 45.08% |
| CYP inhibitory promiscuity | - | 0.9120 | 91.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6185 | 61.85% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9699 | 96.99% |
| Skin irritation | - | 0.7679 | 76.79% |
| Skin corrosion | - | 0.8805 | 88.05% |
| Ames mutagenesis | - | 0.6664 | 66.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5577 | 55.77% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8190 | 81.90% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7881 | 78.81% |
| Acute Oral Toxicity (c) | III | 0.6633 | 66.33% |
| Estrogen receptor binding | + | 0.8234 | 82.34% |
| Androgen receptor binding | + | 0.6204 | 62.04% |
| Thyroid receptor binding | + | 0.8036 | 80.36% |
| Glucocorticoid receptor binding | + | 0.7227 | 72.27% |
| Aromatase binding | + | 0.8128 | 81.28% |
| PPAR gamma | + | 0.5516 | 55.16% |
| Honey bee toxicity | - | 0.7385 | 73.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.8627 | 86.27% |
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 | 96.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.01% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.66% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.19% | 97.79% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.76% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.27% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.85% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.36% | 92.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.39% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.49% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.82% | 85.30% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.58% | 98.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.99% | 95.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.90% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.66% | 95.58% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.14% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.00% | 91.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.04% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.90% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.59% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.70% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.59% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12315226 |
| LOTUS | LTS0186087 |
| wikiData | Q105029153 |