Dimethyl 3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate
| Internal ID | 7187f6bc-237f-4b23-b170-61f57a9053c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | dimethyl 3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O9/c1-15(2)19-12-22(34-17(4)28)21(25(30)32-7)10-8-9-18(24(29)31-6)11-20(33-16(3)27)14-26(5)23(13-19)35-26/h10-11,13,15,20,22-23H,8-9,12,14H2,1-7H3 |
| InChI Key | OKPPSLJDJGOWAJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Dimethyl 3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3fa1b890-85a7-11ee-bdaf-d757cdb323c4.jpg "2D Structure of Dimethyl 3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.5620 | 56.20% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9759 | 97.59% |
| P-glycoprotein inhibitior | + | 0.9131 | 91.31% |
| P-glycoprotein substrate | + | 0.5195 | 51.95% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8985 | 89.85% |
| CYP3A4 inhibition | - | 0.7329 | 73.29% |
| CYP2C9 inhibition | - | 0.7625 | 76.25% |
| CYP2C19 inhibition | - | 0.7239 | 72.39% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5893 | 58.93% |
| CYP inhibitory promiscuity | - | 0.9495 | 94.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.8882 | 88.82% |
| Skin irritation | - | 0.5961 | 59.61% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4654 | 46.54% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6263 | 62.63% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7667 | 76.67% |
| Acute Oral Toxicity (c) | III | 0.5723 | 57.23% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | + | 0.5262 | 52.62% |
| Thyroid receptor binding | + | 0.5540 | 55.40% |
| Glucocorticoid receptor binding | + | 0.8245 | 82.45% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6024 | 60.24% |
| Honey bee toxicity | - | 0.7239 | 72.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9438 | 94.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.83% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.50% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.07% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.51% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.04% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.50% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.45% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.50% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.19% | 91.24% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.16% | 99.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.09% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.58% | 91.07% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.54% | 91.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75244442 |
| LOTUS | LTS0256011 |
| wikiData | Q105193677 |