11-Ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
| Internal ID | 8f6a13b1-6e97-4d09-86f3-ef79457b6378 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 11-ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6O)OC)O)O)O)CO |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6O)OC)O)O)O)CO |
| InChI | InChI=1S/C22H35NO6/c1-3-23-9-19(10-24)5-4-15(25)22-12-6-11-13(29-2)7-20(27,16(12)17(11)26)21(28,18(22)23)8-14(19)22/h11-18,24-28H,3-10H2,1-2H3 |
| InChI Key | ODNTXQGOONHNGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35NO6 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 11-Ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/21b1ac50-84aa-11ee-8db8-01563c778024.jpg "2D Structure of 11-Ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4581 | 45.81% |
| Caco-2 | - | 0.7461 | 74.61% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7305 | 73.05% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7284 | 72.84% |
| BSEP inhibitior | - | 0.6447 | 64.47% |
| P-glycoprotein inhibitior | - | 0.9112 | 91.12% |
| P-glycoprotein substrate | + | 0.5856 | 58.56% |
| CYP3A4 substrate | + | 0.6945 | 69.45% |
| CYP2C9 substrate | - | 0.8182 | 81.82% |
| CYP2D6 substrate | + | 0.3551 | 35.51% |
| CYP3A4 inhibition | - | 0.9444 | 94.44% |
| CYP2C9 inhibition | - | 0.8923 | 89.23% |
| CYP2C19 inhibition | - | 0.8775 | 87.75% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.9192 | 91.92% |
| CYP2C8 inhibition | - | 0.5568 | 55.68% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6514 | 65.14% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6648 | 66.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7031 | 70.31% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.7274 | 72.74% |
| skin sensitisation | - | 0.8554 | 85.54% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7314 | 73.14% |
| Acute Oral Toxicity (c) | III | 0.4838 | 48.38% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | + | 0.7295 | 72.95% |
| Thyroid receptor binding | + | 0.6943 | 69.43% |
| Glucocorticoid receptor binding | + | 0.6519 | 65.19% |
| Aromatase binding | + | 0.6839 | 68.39% |
| PPAR gamma | - | 0.5115 | 51.15% |
| Honey bee toxicity | - | 0.7690 | 76.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.8652 | 86.52% |
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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 99.11% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.21% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.40% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.69% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.46% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.59% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.56% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.34% | 96.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.56% | 95.36% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.85% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.17% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.03% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.78% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.66% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.59% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.52% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.24% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.15% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.05% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14527211 |
| LOTUS | LTS0275644 |
| wikiData | Q105189944 |