[(1S,2S,4S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
| Internal ID | e45b2ea6-6ddf-4971-9d80-0d3955c2e627 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)O)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C5=CC=CC=C5)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)O)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C5=CC=CC=C5)OC(=O)C |
| InChI | InChI=1S/C35H40O13/c1-19(36)43-18-34-27(44-20(2)37)24(46-30(40)22-13-9-7-10-14-22)17-33(6,42)35(34)28(45-21(3)38)25(32(4,5)48-35)26(39)29(34)47-31(41)23-15-11-8-12-16-23/h7-16,24-29,39,42H,17-18H2,1-6H3/t24-,25+,26-,27-,28+,29-,33-,34-,35-/m0/s1 |
| InChI Key | VTMFADWALYHSRO-JVZUVRLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H40O13 |
| Molecular Weight | 668.70 g/mol |
| Exact Mass | 668.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/67c79660-81b3-11ee-a436-adf5a97bef8b.jpg "2D Structure of [(1S,2S,4S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9660 | 96.60% |
| Caco-2 | - | 0.7857 | 78.57% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6889 | 68.89% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.8636 | 86.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9191 | 91.91% |
| P-glycoprotein inhibitior | + | 0.8933 | 89.33% |
| P-glycoprotein substrate | - | 0.6259 | 62.59% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.8150 | 81.50% |
| CYP2C9 inhibition | - | 0.7149 | 71.49% |
| CYP2C19 inhibition | - | 0.7987 | 79.87% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.7578 | 75.78% |
| CYP2C8 inhibition | + | 0.7203 | 72.03% |
| CYP inhibitory promiscuity | - | 0.8447 | 84.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8892 | 88.92% |
| Skin irritation | - | 0.7438 | 74.38% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8160 | 81.60% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6474 | 64.74% |
| Acute Oral Toxicity (c) | I | 0.4570 | 45.70% |
| Estrogen receptor binding | + | 0.7587 | 75.87% |
| Androgen receptor binding | + | 0.7036 | 70.36% |
| Thyroid receptor binding | + | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | + | 0.6599 | 65.99% |
| Aromatase binding | + | 0.5298 | 52.98% |
| PPAR gamma | + | 0.7114 | 71.14% |
| Honey bee toxicity | - | 0.8663 | 86.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.48% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.96% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.41% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.34% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.37% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.27% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.12% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.84% | 91.49% |
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 | 122177552 |
| LOTUS | LTS0267047 |
| wikiData | Q105292847 |