(1R,2S,5S,6S,7S,12R)-5-acetyloxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
| Internal ID | f4fb7205-5836-43ee-89e8-6565cbb9897b |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (1R,2S,5S,6S,7S,12R)-5-acetyloxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-13(2)21-10-11-22(28-27-21)15(12-21)6-7-16-19(22,4)9-8-17(26-14(3)23)20(16,5)18(24)25/h12-13,16-17H,6-11H2,1-5H3,(H,24,25)/t16-,17-,19-,20-,21-,22+/m0/s1 |
| InChI Key | RUPKEZLOZJFANN-LZSCHDGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,6S,7S,12R)-5-acetyloxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c24d18a0-85ba-11ee-8a4c-c321f01ff87c.jpg "2D Structure of (1R,2S,5S,6S,7S,12R)-5-acetyloxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | + | 0.6329 | 63.29% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7852 | 78.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8341 | 83.41% |
| OATP1B3 inhibitior | + | 0.8130 | 81.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7499 | 74.99% |
| P-glycoprotein inhibitior | - | 0.5968 | 59.68% |
| P-glycoprotein substrate | - | 0.7516 | 75.16% |
| CYP3A4 substrate | + | 0.6435 | 64.35% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.6134 | 61.34% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.9185 | 91.85% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.6010 | 60.10% |
| CYP2C8 inhibition | + | 0.5151 | 51.51% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6030 | 60.30% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | - | 0.5226 | 52.26% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6329 | 63.29% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6175 | 61.75% |
| skin sensitisation | - | 0.7553 | 75.53% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | III | 0.5555 | 55.55% |
| Estrogen receptor binding | + | 0.8533 | 85.33% |
| Androgen receptor binding | + | 0.7206 | 72.06% |
| Thyroid receptor binding | + | 0.7158 | 71.58% |
| Glucocorticoid receptor binding | + | 0.8052 | 80.52% |
| Aromatase binding | + | 0.7785 | 77.85% |
| PPAR gamma | + | 0.6771 | 67.71% |
| Honey bee toxicity | - | 0.8899 | 88.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 98.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.54% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.72% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.50% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.08% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.90% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.19% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.64% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.19% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.15% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.06% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.92% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.56% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
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 | 163051875 |
| LOTUS | LTS0155948 |
| wikiData | Q105245730 |