[11-Ethyl-4,16-dihydroxy-8-(2-hydroxyphenoxy)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(methoxycarbonylamino)benzoate
| Internal ID | 4ba43c2d-ff46-402c-84ac-fca8db9aa7df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [11-ethyl-4,16-dihydroxy-8-(2-hydroxyphenoxy)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(methoxycarbonylamino)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H46N2O9/c1-4-39-18-35(19-47-33(43)20-9-5-6-10-24(20)38-34(44)46-3)14-13-29(41)37-22-15-21-27(45-2)17-36(30(22)31(21)42,23(32(37)39)16-28(35)37)48-26-12-8-7-11-25(26)40/h5-12,21-23,27-32,40-42H,4,13-19H2,1-3H3,(H,38,44) |
| InChI Key | YGCJZTSLEBUZPA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H46N2O9 |
| Molecular Weight | 662.80 g/mol |
| Exact Mass | 662.32033105 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [11-Ethyl-4,16-dihydroxy-8-(2-hydroxyphenoxy)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(methoxycarbonylamino)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3162af90-86e8-11ee-aae7-6fe55e1f513e.jpg "2D Structure of [11-Ethyl-4,16-dihydroxy-8-(2-hydroxyphenoxy)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(methoxycarbonylamino)benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8789 | 87.89% |
| Caco-2 | - | 0.8443 | 84.43% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4363 | 43.63% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9094 | 90.94% |
| P-glycoprotein inhibitior | + | 0.7380 | 73.80% |
| P-glycoprotein substrate | + | 0.7671 | 76.71% |
| CYP3A4 substrate | + | 0.7295 | 72.95% |
| CYP2C9 substrate | - | 0.6003 | 60.03% |
| CYP2D6 substrate | - | 0.7787 | 77.87% |
| CYP3A4 inhibition | - | 0.7635 | 76.35% |
| CYP2C9 inhibition | - | 0.8456 | 84.56% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.8527 | 85.27% |
| CYP1A2 inhibition | - | 0.8919 | 89.19% |
| CYP2C8 inhibition | + | 0.8372 | 83.72% |
| CYP inhibitory promiscuity | - | 0.8752 | 87.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.7902 | 79.02% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8233 | 82.33% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5774 | 57.74% |
| skin sensitisation | - | 0.8873 | 88.73% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6294 | 62.94% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | + | 0.8426 | 84.26% |
| Androgen receptor binding | + | 0.7791 | 77.91% |
| Thyroid receptor binding | + | 0.5909 | 59.09% |
| Glucocorticoid receptor binding | + | 0.6922 | 69.22% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.7376 | 73.76% |
| Honey bee toxicity | - | 0.7257 | 72.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 99.35% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.50% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.29% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.27% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.33% | 92.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.96% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.47% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.98% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.61% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.17% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.80% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.54% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.21% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.15% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.29% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.38% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.36% | 96.38% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 83.03% | 80.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.59% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.27% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.48% | 82.50% |
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 | 73241001 |
| LOTUS | LTS0141623 |
| wikiData | Q105347992 |