(14-Acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate
| Internal ID | 04e4cce9-ba81-4a62-8c21-92f6f21978c1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (14-acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O7/c1-7-8-20(28)32-25(5)11-9-17-15(3)24(29)33-26(6)12-10-18(30-16(4)27)14(2)13-19-22(25)21(17)23(26)31-19/h15,17-19,21-23H,2,7-13H2,1,3-6H3 |
| InChI Key | VFRMMXJTKVAFEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O7 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (14-Acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7d814140-8619-11ee-b6f3-e5f778406c58.jpg "2D Structure of (14-Acetyloxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.5994 | 59.94% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6342 | 63.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7950 | 79.50% |
| OATP1B3 inhibitior | + | 0.8501 | 85.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9619 | 96.19% |
| P-glycoprotein inhibitior | + | 0.7716 | 77.16% |
| P-glycoprotein substrate | + | 0.5493 | 54.93% |
| CYP3A4 substrate | + | 0.6886 | 68.86% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.5219 | 52.19% |
| CYP2C9 inhibition | - | 0.7970 | 79.70% |
| CYP2C19 inhibition | - | 0.6943 | 69.43% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.5369 | 53.69% |
| CYP2C8 inhibition | + | 0.5983 | 59.83% |
| CYP inhibitory promiscuity | - | 0.8122 | 81.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5613 | 56.13% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8701 | 87.01% |
| Skin irritation | + | 0.4934 | 49.34% |
| Skin corrosion | - | 0.8927 | 89.27% |
| Ames mutagenesis | - | 0.7924 | 79.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4755 | 47.55% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5939 | 59.39% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7366 | 73.66% |
| Acute Oral Toxicity (c) | III | 0.4946 | 49.46% |
| Estrogen receptor binding | + | 0.8748 | 87.48% |
| Androgen receptor binding | + | 0.6889 | 68.89% |
| Thyroid receptor binding | + | 0.6597 | 65.97% |
| Glucocorticoid receptor binding | + | 0.8038 | 80.38% |
| Aromatase binding | + | 0.6953 | 69.53% |
| PPAR gamma | + | 0.6743 | 67.43% |
| Honey bee toxicity | - | 0.7305 | 73.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 97.94% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.03% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.91% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.78% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.15% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.35% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.17% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.68% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.62% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.41% | 90.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.14% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.33% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.22% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.09% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.77% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.91% | 96.43% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.85% | 82.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.42% | 89.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.18% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.14% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.38% | 97.14% |
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 | 73113256 |
| LOTUS | LTS0110891 |
| wikiData | Q105285537 |