Plicatilisin C
| Internal ID | 7e385bf7-eebc-480f-a62a-fc2337cc9cf0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol |
| SMILES (Canonical) | CC(C)C1C(C(C2=CC3=C(CCCC3(CCC12C)C)CO)O)O |
| SMILES (Isomeric) | CC(C)[C@H]1[C@H]([C@@H](C2=CC3=C(CCC[C@]3(CC[C@]12C)C)CO)O)O |
| InChI | InChI=1S/C20H32O3/c1-12(2)16-18(23)17(22)15-10-14-13(11-21)6-5-7-19(14,3)8-9-20(15,16)4/h10,12,16-18,21-23H,5-9,11H2,1-4H3/t16-,17+,18+,19-,20-/m0/s1 |
| InChI Key | MINQDQAGQOTQDE-MDMHHNQBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol |
| (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo(g)azulene-1,2-diol |
| RefChem:174898 |
| CHEMBL2057717 |
| SCHEMBL20225081 |
| CHEBI:207188 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.7524 | 75.24% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6865 | 68.65% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7291 | 72.91% |
| BSEP inhibitior | - | 0.7246 | 72.46% |
| P-glycoprotein inhibitior | - | 0.8296 | 82.96% |
| P-glycoprotein substrate | - | 0.7121 | 71.21% |
| CYP3A4 substrate | + | 0.5423 | 54.23% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | - | 0.7769 | 77.69% |
| CYP3A4 inhibition | - | 0.8153 | 81.53% |
| CYP2C9 inhibition | - | 0.6059 | 60.59% |
| CYP2C19 inhibition | - | 0.7922 | 79.22% |
| CYP2D6 inhibition | - | 0.9019 | 90.19% |
| CYP1A2 inhibition | - | 0.7554 | 75.54% |
| CYP2C8 inhibition | - | 0.7513 | 75.13% |
| CYP inhibitory promiscuity | - | 0.7329 | 73.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6646 | 66.46% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | - | 0.6234 | 62.34% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.5964 | 59.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4933 | 49.33% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5601 | 56.01% |
| skin sensitisation | - | 0.7051 | 70.51% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9382 | 93.82% |
| Acute Oral Toxicity (c) | III | 0.6267 | 62.67% |
| Estrogen receptor binding | + | 0.5434 | 54.34% |
| Androgen receptor binding | - | 0.4871 | 48.71% |
| Thyroid receptor binding | + | 0.8017 | 80.17% |
| Glucocorticoid receptor binding | + | 0.5437 | 54.37% |
| Aromatase binding | + | 0.6996 | 69.96% |
| PPAR gamma | - | 0.5483 | 54.83% |
| Honey bee toxicity | - | 0.8962 | 89.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.15% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.63% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.12% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.71% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.24% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.75% | 93.99% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.47% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.58% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.44% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 62707593 |
| LOTUS | LTS0243764 |
| wikiData | Q77484099 |