1beta,10alpha,13-Trihydroxyeremophil-7(11)-en-12,8beta-olide
| Internal ID | ec7f7738-2537-46b1-b3c6-2ed871589e8a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4aR,5S,8R,8aR,9aR)-8,8a-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCC(C2(C1(CC3=C(C(=O)OC3C2)CO)C)O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]([C@@]2([C@@]1(CC3=C(C(=O)O[C@@H]3C2)CO)C)O)O |
| InChI | InChI=1S/C15H22O5/c1-8-3-4-12(17)15(19)6-11-9(5-14(8,15)2)10(7-16)13(18)20-11/h8,11-12,16-17,19H,3-7H2,1-2H3/t8-,11+,12+,14+,15-/m0/s1 |
| InChI Key | WCCKEIQXJPAMMG-FAAANYFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | + | 0.5449 | 54.49% |
| Blood Brain Barrier | - | 0.5364 | 53.64% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8345 | 83.45% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6109 | 61.09% |
| BSEP inhibitior | - | 0.8309 | 83.09% |
| P-glycoprotein inhibitior | - | 0.9231 | 92.31% |
| P-glycoprotein substrate | - | 0.7826 | 78.26% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.6779 | 67.79% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | - | 0.8983 | 89.83% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.8374 | 83.74% |
| CYP2C8 inhibition | - | 0.8591 | 85.91% |
| CYP inhibitory promiscuity | - | 0.9301 | 93.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4700 | 47.00% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | + | 0.6483 | 64.83% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5971 | 59.71% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5741 | 57.41% |
| skin sensitisation | - | 0.9188 | 91.88% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | III | 0.5458 | 54.58% |
| Estrogen receptor binding | + | 0.7386 | 73.86% |
| Androgen receptor binding | + | 0.5414 | 54.14% |
| Thyroid receptor binding | + | 0.7176 | 71.76% |
| Glucocorticoid receptor binding | + | 0.7741 | 77.41% |
| Aromatase binding | - | 0.6016 | 60.16% |
| PPAR gamma | + | 0.5648 | 56.48% |
| Honey bee toxicity | - | 0.9301 | 93.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.29% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.30% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.01% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.63% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.37% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.57% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.23% | 94.45% |
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 | 46211048 |
| LOTUS | LTS0184435 |
| wikiData | Q77559345 |