Wilfornine
| Internal ID | 2d04eb2f-36fb-41d6-8206-70dd72865b5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-2-carboxylate |
| SMILES (Canonical) | CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=N6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=N6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C42H48N2O18/c1-20-14-15-27-26(12-11-17-43-27)37(51)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(60-38(52)28-13-9-10-16-44-28)33(61-36(20)50)40(8,53)42(41,62-39)32(29)57-23(4)47/h9-13,16-17,20,29-35,53H,14-15,18-19H2,1-8H3 |
| InChI Key | QPVNFZWUTRCXMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H48N2O18 |
| Molecular Weight | 868.80 g/mol |
| Exact Mass | 868.29021269 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 112899-84-0 |
| SCHEMBL29725334 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7917 | 79.17% |
| Caco-2 | - | 0.8444 | 84.44% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6664 | 66.64% |
| OATP2B1 inhibitior | - | 0.7201 | 72.01% |
| OATP1B1 inhibitior | + | 0.8421 | 84.21% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9919 | 99.19% |
| P-glycoprotein inhibitior | + | 0.8262 | 82.62% |
| P-glycoprotein substrate | + | 0.7096 | 70.96% |
| CYP3A4 substrate | + | 0.7245 | 72.45% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.8630 | 86.30% |
| CYP2C9 inhibition | - | 0.7557 | 75.57% |
| CYP2C19 inhibition | - | 0.7412 | 74.12% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.7079 | 70.79% |
| CYP2C8 inhibition | + | 0.7840 | 78.40% |
| CYP inhibitory promiscuity | - | 0.6281 | 62.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.8029 | 80.29% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3809 | 38.09% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6843 | 68.43% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | + | 0.7887 | 78.87% |
| Androgen receptor binding | + | 0.7434 | 74.34% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.7006 | 70.06% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | + | 0.7545 | 75.45% |
| Honey bee toxicity | - | 0.7256 | 72.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7654 | 76.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.16% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.49% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.97% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.39% | 89.63% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.18% | 81.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.26% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.03% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.92% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.72% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.18% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.95% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.88% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.08% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 83.57% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.39% | 93.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.53% | 83.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.00% | 94.42% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.92% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.46% | 92.62% |
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 | 188698 |
| LOTUS | LTS0076362 |
| wikiData | Q104250490 |