[(3R,4R,5S,10R,13S)-5-(furan-3-yl)-1,8,13-trimethyl-7,14-dioxo-6,15-dioxatetracyclo[8.5.0.02,13.04,9]pentadec-8-en-3-yl] acetate
| Internal ID | c48bf1a1-edf3-46c1-b235-83e9756051b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3R,4R,5S,10R,13S)-5-(furan-3-yl)-1,8,13-trimethyl-7,14-dioxo-6,15-dioxatetracyclo[8.5.0.02,13.04,9]pentadec-8-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O7/c1-10-14-13-5-7-21(3)18(22(13,4)29-20(21)25)17(27-11(2)23)15(14)16(28-19(10)24)12-6-8-26-9-12/h6,8-9,13,15-18H,5,7H2,1-4H3/t13-,15+,16-,17-,18?,21+,22?/m1/s1 |
| InChI Key | KDMDXTVAWMFAAB-CUNVWDKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 92.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,4R,5S,10R,13S)-5-(furan-3-yl)-1,8,13-trimethyl-7,14-dioxo-6,15-dioxatetracyclo[8.5.0.02,13.04,9]pentadec-8-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/60f3edc0-8585-11ee-97f0-53d4849b7a5a.jpg "2D Structure of [(3R,4R,5S,10R,13S)-5-(furan-3-yl)-1,8,13-trimethyl-7,14-dioxo-6,15-dioxatetracyclo[8.5.0.02,13.04,9]pentadec-8-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6538 | 65.38% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7309 | 73.09% |
| OATP1B3 inhibitior | - | 0.2301 | 23.01% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8672 | 86.72% |
| P-glycoprotein inhibitior | + | 0.6606 | 66.06% |
| P-glycoprotein substrate | - | 0.6991 | 69.91% |
| CYP3A4 substrate | + | 0.6673 | 66.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | + | 0.6867 | 68.67% |
| CYP2C9 inhibition | - | 0.6693 | 66.93% |
| CYP2C19 inhibition | - | 0.7742 | 77.42% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | + | 0.5781 | 57.81% |
| CYP2C8 inhibition | + | 0.4527 | 45.27% |
| CYP inhibitory promiscuity | + | 0.5114 | 51.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4248 | 42.48% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9222 | 92.22% |
| Skin irritation | - | 0.6165 | 61.65% |
| Skin corrosion | - | 0.8655 | 86.55% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7946 | 79.46% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7934 | 79.34% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5755 | 57.55% |
| Acute Oral Toxicity (c) | III | 0.3330 | 33.30% |
| Estrogen receptor binding | + | 0.8613 | 86.13% |
| Androgen receptor binding | + | 0.6967 | 69.67% |
| Thyroid receptor binding | + | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | + | 0.5399 | 53.99% |
| PPAR gamma | + | 0.7186 | 71.86% |
| Honey bee toxicity | - | 0.8650 | 86.50% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 95.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.51% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.20% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.63% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.30% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.27% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.24% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 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 | 101677693 |
| LOTUS | LTS0261754 |
| wikiData | Q104393451 |