4-(2,3-Dimethoxyphenyl)-11-ethyl-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-5,8,14-triol
| Internal ID | a052b54b-cc96-4545-9c39-6382e54409d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 4-(2,3-dimethoxyphenyl)-11-ethyl-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-5,8,14-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H47NO8/c1-7-33-15-29(16-37-2)20(34)13-21(39-4)32-18-14-30(35)11-12-31(36,24(28(32)33)26(41-6)27(29)32)23(18)22(30)17-9-8-10-19(38-3)25(17)40-5/h8-10,18,20-24,26-28,34-36H,7,11-16H2,1-6H3 |
| InChI Key | OLGZCXJLBHNVSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H47NO8 |
| Molecular Weight | 573.70 g/mol |
| Exact Mass | 573.33016746 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-(2,3-Dimethoxyphenyl)-11-ethyl-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-5,8,14-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0d9fa6a0-7edd-11ee-a19f-e355e38e6111.jpg "2D Structure of 4-(2,3-Dimethoxyphenyl)-11-ethyl-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-5,8,14-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9565 | 95.65% |
| Caco-2 | - | 0.7284 | 72.84% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5399 | 53.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8980 | 89.80% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7599 | 75.99% |
| BSEP inhibitior | + | 0.8119 | 81.19% |
| P-glycoprotein inhibitior | + | 0.5847 | 58.47% |
| P-glycoprotein substrate | + | 0.6742 | 67.42% |
| CYP3A4 substrate | + | 0.7230 | 72.30% |
| CYP2C9 substrate | - | 0.8256 | 82.56% |
| CYP2D6 substrate | + | 0.5727 | 57.27% |
| CYP3A4 inhibition | - | 0.6462 | 64.62% |
| CYP2C9 inhibition | - | 0.8180 | 81.80% |
| CYP2C19 inhibition | - | 0.8020 | 80.20% |
| CYP2D6 inhibition | - | 0.8353 | 83.53% |
| CYP1A2 inhibition | - | 0.9115 | 91.15% |
| CYP2C8 inhibition | + | 0.7348 | 73.48% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9245 | 92.45% |
| Skin irritation | - | 0.7973 | 79.73% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8436 | 84.36% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5755 | 57.55% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8721 | 87.21% |
| Acute Oral Toxicity (c) | III | 0.4545 | 45.45% |
| Estrogen receptor binding | + | 0.7929 | 79.29% |
| Androgen receptor binding | + | 0.7068 | 70.68% |
| Thyroid receptor binding | + | 0.6058 | 60.58% |
| Glucocorticoid receptor binding | + | 0.5532 | 55.32% |
| Aromatase binding | + | 0.7484 | 74.84% |
| PPAR gamma | + | 0.6046 | 60.46% |
| Honey bee toxicity | - | 0.7512 | 75.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7990 | 79.90% |
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 | 99.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.65% | 97.25% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 95.96% | 87.16% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.17% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.90% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.17% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.88% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.92% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.14% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.54% | 89.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.49% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.57% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.94% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.63% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.50% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.39% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.27% | 93.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.15% | 97.28% |
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 | 163012754 |
| LOTUS | LTS0090563 |
| wikiData | Q105193974 |