Curdepsidone E
| Internal ID | d8ccc3df-9b27-4ff5-b66f-3fc06488de4a |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl (2R,4S)-4-(3,9-dihydroxy-8-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-10-yl)-4-ethoxy-2-hydroxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O10/c1-6-31-14(9-13(25)22(27)30-5)17-18(26)20(29-4)11(3)16-21(17)33-19-10(2)7-12(24)8-15(19)32-23(16)28/h7-8,13-14,24-26H,6,9H2,1-5H3/t13-,14+/m1/s1 |
| InChI Key | ANDMQMLAINBTIK-KGLIPLIRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H26O10 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9128 | 91.28% |
| Caco-2 | + | 0.5649 | 56.49% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6812 | 68.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7745 | 77.45% |
| OATP1B3 inhibitior | - | 0.2275 | 22.75% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9000 | 90.00% |
| P-glycoprotein inhibitior | + | 0.7104 | 71.04% |
| P-glycoprotein substrate | - | 0.6202 | 62.02% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 0.5968 | 59.68% |
| CYP2D6 substrate | - | 0.8351 | 83.51% |
| CYP3A4 inhibition | - | 0.6417 | 64.17% |
| CYP2C9 inhibition | - | 0.6423 | 64.23% |
| CYP2C19 inhibition | - | 0.7291 | 72.91% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.7720 | 77.20% |
| CYP2C8 inhibition | + | 0.7354 | 73.54% |
| CYP inhibitory promiscuity | - | 0.7991 | 79.91% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.6673 | 66.73% |
| Skin irritation | - | 0.8401 | 84.01% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4342 | 43.42% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | - | 0.5681 | 56.81% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7381 | 73.81% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7611 | 76.11% |
| Acute Oral Toxicity (c) | III | 0.4584 | 45.84% |
| Estrogen receptor binding | + | 0.8654 | 86.54% |
| Androgen receptor binding | + | 0.6847 | 68.47% |
| Thyroid receptor binding | - | 0.5636 | 56.36% |
| Glucocorticoid receptor binding | + | 0.8548 | 85.48% |
| Aromatase binding | + | 0.5737 | 57.37% |
| PPAR gamma | + | 0.6655 | 66.55% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 98.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.44% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.68% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.74% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.18% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.10% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.45% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.66% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.31% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.49% | 93.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.76% | 90.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.65% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
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 | 146682939 |
| LOTUS | LTS0020373 |
| wikiData | Q104915079 |