Plicatilisin D
| Internal ID | a4c0aed6-970e-4e4c-9e0e-250d48638fb4 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | (1S,2S,4R,5R,6R,9R,12S)-2,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-10(2)13-15(22)16(23)20(24)17-14-11(9-25-17)12(21)5-6-18(14,3)7-8-19(13,20)4/h10,12-13,15,17,21-22,24H,5-9H2,1-4H3/t12-,13-,15+,17-,18-,19+,20+/m0/s1 |
| InChI Key | GLVVTGQCCKZTDQ-CIQUPHSFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Rel-Plicatilisin D |
| CHEMBL2057718 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6463 | 64.63% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7558 | 75.58% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8929 | 89.29% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5536 | 55.36% |
| BSEP inhibitior | - | 0.8019 | 80.19% |
| P-glycoprotein inhibitior | - | 0.8265 | 82.65% |
| P-glycoprotein substrate | - | 0.7316 | 73.16% |
| CYP3A4 substrate | + | 0.6125 | 61.25% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7958 | 79.58% |
| CYP3A4 inhibition | - | 0.8756 | 87.56% |
| CYP2C9 inhibition | - | 0.6750 | 67.50% |
| CYP2C19 inhibition | - | 0.8335 | 83.35% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.7358 | 73.58% |
| CYP2C8 inhibition | - | 0.7751 | 77.51% |
| CYP inhibitory promiscuity | - | 0.8923 | 89.23% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5655 | 56.55% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.5177 | 51.77% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | + | 0.5972 | 59.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7143 | 71.43% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5376 | 53.76% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5551 | 55.51% |
| Acute Oral Toxicity (c) | III | 0.5925 | 59.25% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.6855 | 68.55% |
| Thyroid receptor binding | + | 0.6541 | 65.41% |
| Glucocorticoid receptor binding | + | 0.6758 | 67.58% |
| Aromatase binding | + | 0.7198 | 71.98% |
| PPAR gamma | - | 0.5895 | 58.95% |
| Honey bee toxicity | - | 0.7983 | 79.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.06% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.90% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.34% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.02% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.94% | 91.11% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.45% | 92.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.04% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.60% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.77% | 91.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.49% | 97.28% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.01% | 85.11% |
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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| PubChem | 62707594 |
| LOTUS | LTS0141703 |
| wikiData | Q77310196 |