13-(Methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,9,16,18-hexol
| Internal ID | 8d02660f-16ca-44be-9735-e3d3a6b0c7a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,9,16,18-hexol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H37NO7/c1-3-6-24-9-20(10-31-2)5-4-14(26)22-12-7-11-13(25)8-21(29,15(12)16(11)27)23(30,19(22)24)18(28)17(20)22/h11-19,25-30H,3-10H2,1-2H3 |
| InChI Key | WXRJWKVQRIKXMW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H37NO7 |
| Molecular Weight | 439.50 g/mol |
| Exact Mass | 439.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 13-(Methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,9,16,18-hexol](https://plantaedb.com/storage/docs/compounds/2023/11/0b246100-85d8-11ee-9b15-bd5da17c7468.jpg "2D Structure of 13-(Methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,9,16,18-hexol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5484 | 54.84% |
| Caco-2 | - | 0.7600 | 76.00% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6203 | 62.03% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6477 | 64.77% |
| P-glycoprotein inhibitior | - | 0.8845 | 88.45% |
| P-glycoprotein substrate | + | 0.6652 | 66.52% |
| CYP3A4 substrate | + | 0.7220 | 72.20% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | + | 0.3924 | 39.24% |
| CYP3A4 inhibition | - | 0.9186 | 91.86% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.8715 | 87.15% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.9360 | 93.60% |
| CYP2C8 inhibition | + | 0.5524 | 55.24% |
| CYP inhibitory promiscuity | - | 0.9646 | 96.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9192 | 91.92% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.7534 | 75.34% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3991 | 39.91% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6683 | 66.83% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8869 | 88.69% |
| Acute Oral Toxicity (c) | III | 0.4780 | 47.80% |
| Estrogen receptor binding | + | 0.6971 | 69.71% |
| Androgen receptor binding | + | 0.7202 | 72.02% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | - | 0.4906 | 49.06% |
| Aromatase binding | + | 0.6628 | 66.28% |
| PPAR gamma | + | 0.5694 | 56.94% |
| Honey bee toxicity | - | 0.8170 | 81.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.8276 | 82.76% |
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 | 99.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.88% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.55% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.13% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.58% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.03% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.23% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.31% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.13% | 96.43% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.90% | 91.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.63% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.88% | 95.38% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.57% | 92.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.29% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.77% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.57% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.51% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.91% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163060987 |
| LOTUS | LTS0064909 |
| wikiData | Q105314890 |