[15-Acetyloxy-2-benzoyloxy-7,9-dihydroxy-1,5,9,12-tetramethyl-8-oxo-4-(pyridine-3-carbonyloxy)-12-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate
| Internal ID | ab7f8eaa-b9b7-44c2-93d2-3b70a0797c15 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [15-acetyloxy-2-benzoyloxy-7,9-dihydroxy-1,5,9,12-tetramethyl-8-oxo-4-(pyridine-3-carbonyloxy)-12-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H44N2O11/c1-22-18-41(50)30(31(22)53-36(47)26-14-10-16-43-20-26)33(54-35(46)24-11-7-6-8-12-24)39(4)28(52-23(2)44)17-27-29(32(39)40(5,49)37(41)48)38(27,3)21-51-34(45)25-13-9-15-42-19-25/h6-16,19-20,22,27-33,49-50H,17-18,21H2,1-5H3 |
| InChI Key | MQDPENCMQHIPPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H44N2O11 |
| Molecular Weight | 740.80 g/mol |
| Exact Mass | 740.29451022 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [15-Acetyloxy-2-benzoyloxy-7,9-dihydroxy-1,5,9,12-tetramethyl-8-oxo-4-(pyridine-3-carbonyloxy)-12-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e05bb7f0-8647-11ee-bec0-65ec1f9a8c55.jpg "2D Structure of [15-Acetyloxy-2-benzoyloxy-7,9-dihydroxy-1,5,9,12-tetramethyl-8-oxo-4-(pyridine-3-carbonyloxy)-12-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7890 | 78.90% |
| Caco-2 | - | 0.8507 | 85.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6525 | 65.25% |
| OATP2B1 inhibitior | - | 0.7206 | 72.06% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9765 | 97.65% |
| P-glycoprotein inhibitior | + | 0.8145 | 81.45% |
| P-glycoprotein substrate | + | 0.5481 | 54.81% |
| CYP3A4 substrate | + | 0.6785 | 67.85% |
| CYP2C9 substrate | - | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.7071 | 70.71% |
| CYP2C9 inhibition | - | 0.8628 | 86.28% |
| CYP2C19 inhibition | - | 0.8481 | 84.81% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.7634 | 76.34% |
| CYP2C8 inhibition | + | 0.8298 | 82.98% |
| CYP inhibitory promiscuity | - | 0.7878 | 78.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6374 | 63.74% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9105 | 91.05% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8521 | 85.21% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7733 | 77.33% |
| Acute Oral Toxicity (c) | III | 0.4180 | 41.80% |
| Estrogen receptor binding | + | 0.7856 | 78.56% |
| Androgen receptor binding | + | 0.7056 | 70.56% |
| Thyroid receptor binding | + | 0.6468 | 64.68% |
| Glucocorticoid receptor binding | + | 0.7212 | 72.12% |
| Aromatase binding | + | 0.6103 | 61.03% |
| PPAR gamma | + | 0.7332 | 73.32% |
| Honey bee toxicity | - | 0.7305 | 73.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.48% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.25% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.43% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.87% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.66% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.05% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.87% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.28% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.22% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.17% | 97.25% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.48% | 96.67% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.24% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.01% | 82.69% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.88% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.95% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.80% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.27% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.16% | 89.00% |
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 | 163020197 |
| LOTUS | LTS0232001 |
| wikiData | Q105169920 |