[4,5-Diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
| Internal ID | 3dbfcfe3-a25d-4de0-ad49-1b2738615832 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O12/c1-15(30)37-20-14-27(5,34)29-22(40-25(33)19-10-8-12-36-19)17(26(3,4)41-29)13-21(28(29,6)23(20)38-16(2)31)39-24(32)18-9-7-11-35-18/h7-12,17,20-23,34H,13-14H2,1-6H3 |
| InChI Key | ZIJTXZAMPUCYSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O12 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [4,5-Diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-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/c6f95c40-7fb2-11ee-be62-7dd00c373cc5.jpg "2D Structure of [4,5-Diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-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 | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.7483 | 74.83% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5695 | 56.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8843 | 88.43% |
| OATP1B3 inhibitior | - | 0.2455 | 24.55% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8940 | 89.40% |
| P-glycoprotein inhibitior | + | 0.8558 | 85.58% |
| P-glycoprotein substrate | - | 0.6218 | 62.18% |
| CYP3A4 substrate | + | 0.6881 | 68.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.6059 | 60.59% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.8945 | 89.45% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.8698 | 86.98% |
| CYP2C8 inhibition | + | 0.6254 | 62.54% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4125 | 41.25% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8832 | 88.32% |
| Skin irritation | - | 0.7199 | 71.99% |
| Skin corrosion | - | 0.8976 | 89.76% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8425 | 84.25% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7829 | 78.29% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.4796 | 47.96% |
| Estrogen receptor binding | + | 0.8103 | 81.03% |
| Androgen receptor binding | + | 0.6866 | 68.66% |
| Thyroid receptor binding | + | 0.6240 | 62.40% |
| Glucocorticoid receptor binding | + | 0.7326 | 73.26% |
| Aromatase binding | + | 0.6574 | 65.74% |
| PPAR gamma | + | 0.7334 | 73.34% |
| Honey bee toxicity | - | 0.8213 | 82.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 98.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.77% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.43% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.13% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.26% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.34% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.95% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.74% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.59% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75018334 |
| LOTUS | LTS0259764 |
| wikiData | Q105376401 |