(4-Acetyloxy-5,12-dibenzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
| Internal ID | 9d3506ab-0270-4587-80ad-2a9fa578c3eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | (4-acetyloxy-5,12-dibenzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H40O11/c1-22(39)45-28-29(40)37(5,44)38-30(47-33(42)24-17-11-7-12-18-24)26(35(2,3)49-38)21-27(46-32(41)23-15-9-6-10-16-23)36(38,4)31(28)48-34(43)25-19-13-8-14-20-25/h6-20,26-31,40,44H,21H2,1-5H3 |
| InChI Key | DVDRLVPFIGHWDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H40O11 |
| Molecular Weight | 672.70 g/mol |
| Exact Mass | 672.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (4-Acetyloxy-5,12-dibenzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/04795e60-8618-11ee-b78d-9775084193c0.jpg "2D Structure of (4-Acetyloxy-5,12-dibenzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9583 | 95.83% |
| Caco-2 | - | 0.7856 | 78.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6876 | 68.76% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.8715 | 87.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9468 | 94.68% |
| P-glycoprotein inhibitior | + | 0.9213 | 92.13% |
| P-glycoprotein substrate | - | 0.6855 | 68.55% |
| CYP3A4 substrate | + | 0.6509 | 65.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8905 | 89.05% |
| CYP2C9 inhibition | - | 0.9093 | 90.93% |
| CYP2C19 inhibition | - | 0.8870 | 88.70% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.8784 | 87.84% |
| CYP2C8 inhibition | + | 0.5839 | 58.39% |
| CYP inhibitory promiscuity | - | 0.9279 | 92.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4997 | 49.97% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8894 | 88.94% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7926 | 79.26% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | - | 0.5428 | 54.28% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5405 | 54.05% |
| Acute Oral Toxicity (c) | III | 0.5124 | 51.24% |
| Estrogen receptor binding | + | 0.7536 | 75.36% |
| Androgen receptor binding | + | 0.6696 | 66.96% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.6926 | 69.26% |
| Aromatase binding | + | 0.5698 | 56.98% |
| PPAR gamma | + | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.8399 | 83.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 94.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.36% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.84% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.47% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.23% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.84% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.74% | 81.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.58% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.65% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 85.37% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.26% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.09% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.32% | 90.00% |
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 | 75166297 |
| LOTUS | LTS0159582 |
| wikiData | Q104989912 |