Casearlucin E
| Internal ID | 49df31da-cd21-427e-99ba-05151d07741d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-10-17(3)12-13-29(8)19(5)14-25(34-9)30-23(27(35-20(6)31)38-28(30)36-21(7)32)15-22(16-24(29)30)37-26(33)18(4)11-2/h10,15,18-19,22,24-25,27-28H,1,3,11-14,16H2,2,4-9H3/t18?,19-,22-,24+,25+,27+,28-,29-,30-/m0/s1 |
| InChI Key | PRXYABXGJNKXKE-ITLUKHRWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| CHEMBL458689 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.7338 | 73.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5902 | 59.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8248 | 82.48% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | + | 0.7629 | 76.29% |
| P-glycoprotein substrate | + | 0.6097 | 60.97% |
| CYP3A4 substrate | + | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | + | 0.5721 | 57.21% |
| CYP2C9 inhibition | - | 0.8112 | 81.12% |
| CYP2C19 inhibition | - | 0.7138 | 71.38% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.6458 | 64.58% |
| CYP2C8 inhibition | + | 0.6384 | 63.84% |
| CYP inhibitory promiscuity | - | 0.6808 | 68.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5959 | 59.59% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8797 | 87.97% |
| Skin irritation | - | 0.5231 | 52.31% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5056 | 50.56% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6132 | 61.32% |
| Acute Oral Toxicity (c) | III | 0.5806 | 58.06% |
| Estrogen receptor binding | + | 0.7864 | 78.64% |
| Androgen receptor binding | + | 0.6783 | 67.83% |
| Thyroid receptor binding | + | 0.5516 | 55.16% |
| Glucocorticoid receptor binding | + | 0.8148 | 81.48% |
| Aromatase binding | + | 0.7461 | 74.61% |
| PPAR gamma | + | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.6899 | 68.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.52% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.56% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.63% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.97% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.16% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.04% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.75% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.83% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.20% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.00% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.20% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.10% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584142 |
| LOTUS | LTS0263162 |
| wikiData | Q105213983 |