(5-Acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) pyridine-3-carboxylate
| Internal ID | f22f0247-6c3c-4fec-9b2f-024ba23161e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | (5-acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) pyridine-3-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CCC(C23C1(C(CC(C2OC(=O)C4=CN=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)(C)O |
| SMILES (Isomeric) | CC(=O)OC1CCC(C23C1(C(CC(C2OC(=O)C4=CN=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)(C)O |
| InChI | InChI=1S/C30H35NO8/c1-18(32)36-22-13-14-28(4,35)30-24(38-26(34)20-12-9-15-31-17-20)21(27(2,3)39-30)16-23(29(22,30)5)37-25(33)19-10-7-6-8-11-19/h6-12,15,17,21-24,35H,13-14,16H2,1-5H3 |
| InChI Key | PYWOQJRPUWRJGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H35NO8 |
| Molecular Weight | 537.60 g/mol |
| Exact Mass | 537.23626707 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (5-Acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2021f680-8444-11ee-b024-2bed9b252438.jpg "2D Structure of (5-Acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) pyridine-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | - | 0.7214 | 72.14% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6739 | 67.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.8055 | 80.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9424 | 94.24% |
| P-glycoprotein inhibitior | + | 0.8553 | 85.53% |
| P-glycoprotein substrate | - | 0.6551 | 65.51% |
| CYP3A4 substrate | + | 0.6634 | 66.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | + | 0.5297 | 52.97% |
| CYP2C9 inhibition | - | 0.8884 | 88.84% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.7184 | 71.84% |
| CYP2C8 inhibition | + | 0.8922 | 89.22% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5496 | 54.96% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.7432 | 74.32% |
| Skin corrosion | - | 0.8979 | 89.79% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8946 | 89.46% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4509 | 45.09% |
| Acute Oral Toxicity (c) | III | 0.5096 | 50.96% |
| Estrogen receptor binding | + | 0.7672 | 76.72% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | + | 0.6604 | 66.04% |
| Glucocorticoid receptor binding | + | 0.7284 | 72.84% |
| Aromatase binding | + | 0.6494 | 64.94% |
| PPAR gamma | + | 0.6719 | 67.19% |
| Honey bee toxicity | - | 0.8285 | 82.85% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9115 | 91.15% |
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 | 97.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.34% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.28% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.85% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.09% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.49% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.57% | 94.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.47% | 81.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.90% | 94.08% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.67% | 89.44% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.21% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.29% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.96% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.77% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.55% | 83.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.47% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.50% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162960945 |
| LOTUS | LTS0266447 |
| wikiData | Q105216821 |