[8-Acetyloxy-11-formyl-5,14-dihydroxy-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 | 66d36115-dfb8-460d-8e3f-08d5601fb6ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [8-acetyloxy-11-formyl-5,14-dihydroxy-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/C35H47NO13/c1-17(38)49-34-13-24(46-6)33(41)12-19(25(34)30(33)48-31(40)18-8-9-20(43-3)21(10-18)44-4)35-23(45-5)11-22(39)32(15-42-2)14-36(16-37)29(35)26(34)27(47-7)28(32)35/h8-10,16,19,22-30,39,41H,11-15H2,1-7H3 |
| InChI Key | RIFDYFATSFADDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H47NO13 |
| Molecular Weight | 689.70 g/mol |
| Exact Mass | 689.30474055 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [8-Acetyloxy-11-formyl-5,14-dihydroxy-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/dfce8fb0-87d9-11ee-a89a-d9f406979dfe.jpg "2D Structure of [8-Acetyloxy-11-formyl-5,14-dihydroxy-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 | + | 0.8834 | 88.34% |
| Caco-2 | - | 0.8218 | 82.18% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4137 | 41.37% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9580 | 95.80% |
| P-glycoprotein inhibitior | + | 0.8062 | 80.62% |
| P-glycoprotein substrate | + | 0.7865 | 78.65% |
| CYP3A4 substrate | + | 0.7204 | 72.04% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8334 | 83.34% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | - | 0.8250 | 82.50% |
| CYP2C19 inhibition | - | 0.8376 | 83.76% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.8428 | 84.28% |
| CYP2C8 inhibition | + | 0.8064 | 80.64% |
| CYP inhibitory promiscuity | - | 0.9304 | 93.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | - | 0.7985 | 79.85% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3839 | 38.39% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6551 | 65.51% |
| skin sensitisation | - | 0.8744 | 87.44% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7530 | 75.30% |
| Acute Oral Toxicity (c) | III | 0.3818 | 38.18% |
| Estrogen receptor binding | + | 0.7766 | 77.66% |
| Androgen receptor binding | + | 0.7304 | 73.04% |
| Thyroid receptor binding | + | 0.5326 | 53.26% |
| Glucocorticoid receptor binding | + | 0.6765 | 67.65% |
| Aromatase binding | + | 0.7068 | 70.68% |
| PPAR gamma | + | 0.7516 | 75.16% |
| Honey bee toxicity | - | 0.7402 | 74.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5172 | 51.72% |
| Fish aquatic toxicity | + | 0.9071 | 90.71% |
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 | 99.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.78% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.06% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.72% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.78% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.75% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.77% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.41% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.07% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.24% | 96.90% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.30% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.52% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 84.14% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.98% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.92% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.91% | 89.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.76% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.03% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.59% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.36% | 91.24% |
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 | 73208992 |
| LOTUS | LTS0039397 |
| wikiData | Q104888550 |