10beta,11-Dihydroxy-5,6-seco-1,6(13)-tremuladien-5,12-olide
| Internal ID | 2205bb15-54a9-4473-9a5d-668a96035a07 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (4S)-4-[1-[(2R,5S)-5-ethenyl-2-hydroxy-3,3-dimethylcyclopentylidene]-2-hydroxyethyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-4-9-6-15(2,3)14(18)13(9)11(7-16)10-5-12(17)19-8-10/h4,9-10,14,16,18H,1,5-8H2,2-3H3/t9-,10-,14+/m1/s1 |
| InChI Key | GJTQTWXAJMBHSP-RULNRJAQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9069 | 90.69% |
| Caco-2 | + | 0.5234 | 52.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8303 | 83.03% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7592 | 75.92% |
| P-glycoprotein inhibitior | - | 0.8895 | 88.95% |
| P-glycoprotein substrate | - | 0.6856 | 68.56% |
| CYP3A4 substrate | + | 0.5845 | 58.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.9196 | 91.96% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.8033 | 80.33% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | - | 0.8478 | 84.78% |
| CYP inhibitory promiscuity | - | 0.8308 | 83.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6042 | 60.42% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.7181 | 71.81% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5395 | 53.95% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6044 | 60.44% |
| skin sensitisation | - | 0.7060 | 70.60% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5387 | 53.87% |
| Acute Oral Toxicity (c) | III | 0.5919 | 59.19% |
| Estrogen receptor binding | - | 0.6247 | 62.47% |
| Androgen receptor binding | - | 0.6159 | 61.59% |
| Thyroid receptor binding | - | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | + | 0.5810 | 58.10% |
| Aromatase binding | - | 0.6415 | 64.15% |
| PPAR gamma | - | 0.6788 | 67.88% |
| Honey bee toxicity | - | 0.7574 | 75.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.25% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.88% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.39% | 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 | 139585624 |
| LOTUS | LTS0063711 |
| wikiData | Q77483852 |