[4-(7,17-Diacetyloxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate
| Internal ID | 4e71637e-aff3-4998-83b6-35f86f2dd373 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | [4-(7,17-diacetyloxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OC(=O)C)OC)OC(=O)C)OC)OC |
| SMILES (Isomeric) | CC(=O)OC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OC(=O)C)OC)OC(=O)C)OC)OC |
| InChI | InChI=1S/C34H27NO11/c1-16(36)43-23-8-7-20(12-25(23)40-4)30-31-22-14-27(42-6)29(45-18(3)38)15-24(22)46-34(39)33(31)35-10-9-19-11-28(44-17(2)37)26(41-5)13-21(19)32(30)35/h7-15H,1-6H3 |
| InChI Key | CLNBCMVVBQKEPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H27NO11 |
| Molecular Weight | 625.60 g/mol |
| Exact Mass | 625.15841068 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [4-(7,17-Diacetyloxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f285e6e0-874c-11ee-8893-a7d1ae11da3f.jpg "2D Structure of [4-(7,17-Diacetyloxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl)-2-methoxyphenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9479 | 94.79% |
| Caco-2 | - | 0.7702 | 77.02% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4946 | 49.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8848 | 88.48% |
| BSEP inhibitior | + | 0.9715 | 97.15% |
| P-glycoprotein inhibitior | + | 0.9047 | 90.47% |
| P-glycoprotein substrate | + | 0.5119 | 51.19% |
| CYP3A4 substrate | + | 0.5800 | 58.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | + | 0.5516 | 55.16% |
| CYP2C9 inhibition | - | 0.7728 | 77.28% |
| CYP2C19 inhibition | + | 0.5618 | 56.18% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | + | 0.8017 | 80.17% |
| CYP2C8 inhibition | + | 0.7844 | 78.44% |
| CYP inhibitory promiscuity | + | 0.7044 | 70.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.3750 | 37.50% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9044 | 90.44% |
| Skin irritation | - | 0.8440 | 84.40% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8575 | 85.75% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7817 | 78.17% |
| Acute Oral Toxicity (c) | III | 0.5713 | 57.13% |
| Estrogen receptor binding | + | 0.8102 | 81.02% |
| Androgen receptor binding | + | 0.8133 | 81.33% |
| Thyroid receptor binding | + | 0.6479 | 64.79% |
| Glucocorticoid receptor binding | + | 0.8686 | 86.86% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7391 | 73.91% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.8447 | 84.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.42% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.82% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.49% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 88.64% | 92.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.36% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.42% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.46% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.84% | 93.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.29% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.97% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.78% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.54% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12967471 |
| LOTUS | LTS0076253 |
| wikiData | Q104963638 |