[11-Ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
| Internal ID | e00df1e3-4842-4f80-86b1-b41f22acadcd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H49NO11/c1-8-35-15-31(16-40-2)21(36)12-22(43-5)34-18-13-32(38)23(44-6)14-33(39,25(28(34)35)26(45-7)27(31)34)24(18)29(32)46-30(37)17-9-10-19(41-3)20(11-17)42-4/h9-11,18,21-29,36,38-39H,8,12-16H2,1-7H3 |
| InChI Key | MSRNKBZGCDRCCC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H49NO11 |
| Molecular Weight | 647.80 g/mol |
| Exact Mass | 647.33056138 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [11-Ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/179a4110-8495-11ee-ab01-47d39a868b10.jpg "2D Structure of [11-Ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9071 | 90.71% |
| Caco-2 | - | 0.8079 | 80.79% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5243 | 52.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9034 | 90.34% |
| P-glycoprotein inhibitior | + | 0.7519 | 75.19% |
| P-glycoprotein substrate | + | 0.7738 | 77.38% |
| CYP3A4 substrate | + | 0.7024 | 70.24% |
| CYP2C9 substrate | - | 0.8137 | 81.37% |
| CYP2D6 substrate | - | 0.6566 | 65.66% |
| CYP3A4 inhibition | - | 0.7832 | 78.32% |
| CYP2C9 inhibition | - | 0.8743 | 87.43% |
| CYP2C19 inhibition | - | 0.8624 | 86.24% |
| CYP2D6 inhibition | - | 0.8499 | 84.99% |
| CYP1A2 inhibition | - | 0.8727 | 87.27% |
| CYP2C8 inhibition | + | 0.7689 | 76.89% |
| CYP inhibitory promiscuity | - | 0.8775 | 87.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.7955 | 79.55% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7040 | 70.40% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6640 | 66.40% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9147 | 91.47% |
| Acute Oral Toxicity (c) | I | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.7715 | 77.15% |
| Androgen receptor binding | + | 0.6975 | 69.75% |
| Thyroid receptor binding | + | 0.5273 | 52.73% |
| Glucocorticoid receptor binding | + | 0.5983 | 59.83% |
| Aromatase binding | + | 0.7130 | 71.30% |
| PPAR gamma | + | 0.7100 | 71.00% |
| Honey bee toxicity | - | 0.7729 | 77.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6115 | 61.15% |
| Fish aquatic toxicity | + | 0.9121 | 91.21% |
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 | 99.46% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.87% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.65% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.41% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.42% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.15% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 90.62% | 87.16% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.73% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.52% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.44% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.34% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.63% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.43% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.04% | 97.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.95% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.25% | 97.09% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.89% | 85.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.35% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.23% | 92.62% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.61% | 87.50% |
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 | 73810567 |
| LOTUS | LTS0230936 |
| wikiData | Q105171359 |