[4-(7,16-Diacetyloxy-8,17,18-trimethoxy-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 | 9a95089c-f667-4cd9-a608-54bc71d16e50 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | [4-(7,16-diacetyloxy-8,17,18-trimethoxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H29NO12/c1-16(37)45-23-9-8-19(12-25(23)41-4)29-30-22-14-26(42-5)27(46-17(2)38)15-24(22)48-35(40)32(30)36-11-10-20-21(31(29)36)13-28(47-18(3)39)34(44-7)33(20)43-6/h8-15H,1-7H3 |
| InChI Key | JUKYGRXMJVOWKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H29NO12 |
| Molecular Weight | 655.60 g/mol |
| Exact Mass | 655.16897536 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [4-(7,16-Diacetyloxy-8,17,18-trimethoxy-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/c9543ac0-858d-11ee-a698-71f1cb3bd039.jpg "2D Structure of [4-(7,16-Diacetyloxy-8,17,18-trimethoxy-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 | - | 0.7598 | 75.98% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4946 | 49.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8848 | 88.48% |
| BSEP inhibitior | + | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | + | 0.9025 | 90.25% |
| P-glycoprotein substrate | + | 0.5231 | 52.31% |
| CYP3A4 substrate | + | 0.6092 | 60.92% |
| 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 | + | 0.7810 | 78.10% |
| 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 | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.8440 | 84.40% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.5901 | 59.01% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8608 | 86.08% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8726 | 87.26% |
| Acute Oral Toxicity (c) | III | 0.5713 | 57.13% |
| Estrogen receptor binding | + | 0.8005 | 80.05% |
| Androgen receptor binding | + | 0.8228 | 82.28% |
| Thyroid receptor binding | + | 0.6162 | 61.62% |
| Glucocorticoid receptor binding | + | 0.8554 | 85.54% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6861 | 68.61% |
| Honey bee toxicity | - | 0.7485 | 74.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| 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 | 98.29% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.24% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.33% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.32% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.76% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.27% | 99.17% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 85.43% | 92.38% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.31% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.13% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.04% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.07% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.52% | 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 | 11578313 |
| LOTUS | LTS0119750 |
| wikiData | Q105135313 |