[(1S,2R,5S,6S,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
| Internal ID | b51247c5-5b78-4d0d-b122-d02fd5191c94 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,5S,6S,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| SMILES (Canonical) | CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)O)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)O)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C |
| InChI | InChI=1S/C31H36O8/c1-18-16-17-22(36-19(2)32)30(5)26(38-28(35)21-14-10-7-11-15-21)24(33)23-25(31(18,30)39-29(23,3)4)37-27(34)20-12-8-6-9-13-20/h6-15,18,22-26,33H,16-17H2,1-5H3/t18-,22+,23-,24+,25-,26+,30+,31-/m1/s1 |
| InChI Key | QKDYZNYTHOUXAF-QPPAZNIQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H36O8 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,6S,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/28cd8860-8536-11ee-b7c6-bbb9ef8dd39a.jpg "2D Structure of [(1S,2R,5S,6S,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | - | 0.6803 | 68.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6616 | 66.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.8654 | 86.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8586 | 85.86% |
| P-glycoprotein inhibitior | + | 0.8569 | 85.69% |
| P-glycoprotein substrate | - | 0.7658 | 76.58% |
| CYP3A4 substrate | + | 0.6253 | 62.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.6667 | 66.67% |
| CYP2C9 inhibition | - | 0.7387 | 73.87% |
| CYP2C19 inhibition | - | 0.8264 | 82.64% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.7382 | 73.82% |
| CYP2C8 inhibition | + | 0.5940 | 59.40% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5232 | 52.32% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | - | 0.6791 | 67.91% |
| Skin corrosion | - | 0.8164 | 81.64% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7956 | 79.56% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8430 | 84.30% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.5360 | 53.60% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.5977 | 59.77% |
| Thyroid receptor binding | + | 0.5993 | 59.93% |
| Glucocorticoid receptor binding | + | 0.7595 | 75.95% |
| Aromatase binding | + | 0.6406 | 64.06% |
| PPAR gamma | + | 0.6878 | 68.78% |
| Honey bee toxicity | - | 0.8792 | 87.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 96.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.93% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.48% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.37% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.34% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.14% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.84% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.26% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.04% | 94.62% |
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 | 56670427 |
| LOTUS | LTS0181719 |
| wikiData | Q105223037 |