[5-Acetyloxy-12-(furan-2-carbonyloxy)-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
| Internal ID | 69861ce7-fd2a-4f4d-9602-1bc7a7884a60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [5-acetyloxy-12-(furan-2-carbonyloxy)-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C(CC(C23C1(C(CC(C2OC(=O)C4=CC=CO4)C(O3)(C)C)OC(=O)C5=CC=CO5)C)(C)O)O |
| SMILES (Isomeric) | CC(=O)OC1C(CC(C23C1(C(CC(C2OC(=O)C4=CC=CO4)C(O3)(C)C)OC(=O)C5=CC=CO5)C)(C)O)O |
| InChI | InChI=1S/C27H32O11/c1-14(28)35-21-16(29)13-25(4,32)27-20(37-23(31)18-9-7-11-34-18)15(24(2,3)38-27)12-19(26(21,27)5)36-22(30)17-8-6-10-33-17/h6-11,15-16,19-21,29,32H,12-13H2,1-5H3 |
| InChI Key | LZVIADMYMDRIDU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O11 |
| Molecular Weight | 532.50 g/mol |
| Exact Mass | 532.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-12-(furan-2-carbonyloxy)-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f2019140-8590-11ee-bd79-75c695e92aaa.jpg "2D Structure of [5-Acetyloxy-12-(furan-2-carbonyloxy)-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | - | 0.7564 | 75.64% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5235 | 52.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.8787 | 87.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5882 | 58.82% |
| P-glycoprotein inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein substrate | - | 0.5897 | 58.97% |
| CYP3A4 substrate | + | 0.6913 | 69.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.6378 | 63.78% |
| CYP2C9 inhibition | - | 0.8702 | 87.02% |
| CYP2C19 inhibition | - | 0.9162 | 91.62% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.8923 | 89.23% |
| CYP2C8 inhibition | + | 0.5604 | 56.04% |
| CYP inhibitory promiscuity | - | 0.9184 | 91.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4304 | 43.04% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.7277 | 72.77% |
| Skin corrosion | - | 0.9007 | 90.07% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8049 | 80.49% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8043 | 80.43% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5330 | 53.30% |
| Acute Oral Toxicity (c) | III | 0.5201 | 52.01% |
| Estrogen receptor binding | + | 0.8079 | 80.79% |
| Androgen receptor binding | + | 0.6798 | 67.98% |
| Thyroid receptor binding | + | 0.5932 | 59.32% |
| Glucocorticoid receptor binding | + | 0.7488 | 74.88% |
| Aromatase binding | + | 0.6825 | 68.25% |
| PPAR gamma | + | 0.7197 | 71.97% |
| Honey bee toxicity | - | 0.8264 | 82.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 98.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.33% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.31% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.96% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.94% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.95% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.43% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.06% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.14% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.05% | 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 | 75018275 |
| LOTUS | LTS0056895 |
| wikiData | Q105160161 |