Dhilirolide F
| Internal ID | c95d0df5-3c10-4616-acc5-4297f1e9d1c2 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives |
| IUPAC Name | methyl (1R,2S,12R,14R,16R)-16-acetyl-16-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,10-diene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32O7/c1-13-16-11-19(28)33-22(4,5)17(16)9-10-24(7)18(13)12-23(6)14(2)25(24,21(30)32-8)26(31,15(3)27)20(23)29/h9,18,31H,2,10-12H2,1,3-8H3/t18-,23-,24+,25+,26-/m1/s1 |
| InChI Key | ILLYYPDUAUMGTD-CUWBUZBVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O7 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | - | 0.5741 | 57.41% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6980 | 69.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8524 | 85.24% |
| OATP1B3 inhibitior | + | 0.8430 | 84.30% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6839 | 68.39% |
| P-glycoprotein inhibitior | - | 0.4423 | 44.23% |
| P-glycoprotein substrate | + | 0.5328 | 53.28% |
| CYP3A4 substrate | + | 0.6829 | 68.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | + | 0.5316 | 53.16% |
| CYP2C9 inhibition | - | 0.8345 | 83.45% |
| CYP2C19 inhibition | - | 0.8080 | 80.80% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.6831 | 68.31% |
| CYP2C8 inhibition | + | 0.5750 | 57.50% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6218 | 62.18% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8543 | 85.43% |
| Skin irritation | - | 0.5664 | 56.64% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4634 | 46.34% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5480 | 54.80% |
| skin sensitisation | - | 0.7811 | 78.11% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6356 | 63.56% |
| Acute Oral Toxicity (c) | I | 0.3344 | 33.44% |
| Estrogen receptor binding | + | 0.5863 | 58.63% |
| Androgen receptor binding | + | 0.6976 | 69.76% |
| Thyroid receptor binding | + | 0.7128 | 71.28% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.7438 | 74.38% |
| PPAR gamma | + | 0.5588 | 55.88% |
| Honey bee toxicity | - | 0.7042 | 70.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5035 | 50.35% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.75% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.22% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.12% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.90% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.54% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.15% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.64% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.33% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.30% | 92.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.05% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.96% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.90% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.83% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.55% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 94.33% |
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 | 139584316 |
| LOTUS | LTS0184138 |
| wikiData | Q77310219 |