4alpha,6alpha-Dihydroxyeudesm-11(13)-en-12,8beta-olide
| Internal ID | 471264c5-5a60-4320-ad25-82249adb2763 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aS,4S,4aS,5R,8aR,9aR)-4,5-dihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-8-10-9(19-13(8)17)7-14(2)5-4-6-15(3,18)12(14)11(10)16/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15-/m1/s1 |
| InChI Key | UHIDZLOHKIJPTQ-QSYFAPPXSA-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 | 1.60 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (3aS,4S,4aS,5R,8aR,9aR)-4,5-dihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| AKOS040761157 |
| 4|A,6|A-Dihydroxyeudesm-11(13)-en-12,8|A-olide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | + | 0.6268 | 62.68% |
| Blood Brain Barrier | + | 0.5027 | 50.27% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6356 | 63.56% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.8524 | 85.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6170 | 61.70% |
| BSEP inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein inhibitior | - | 0.9187 | 91.87% |
| P-glycoprotein substrate | - | 0.9246 | 92.46% |
| CYP3A4 substrate | + | 0.5713 | 57.13% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.6026 | 60.26% |
| CYP2C9 inhibition | - | 0.9095 | 90.95% |
| CYP2C19 inhibition | - | 0.8920 | 89.20% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7294 | 72.94% |
| CYP2C8 inhibition | - | 0.8973 | 89.73% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5319 | 53.19% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9212 | 92.12% |
| Skin irritation | + | 0.5944 | 59.44% |
| Skin corrosion | - | 0.8980 | 89.80% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7666 | 76.66% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.7751 | 77.51% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.7340 | 73.40% |
| Acute Oral Toxicity (c) | I | 0.5393 | 53.93% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | - | 0.5207 | 52.07% |
| Thyroid receptor binding | + | 0.5899 | 58.99% |
| Glucocorticoid receptor binding | + | 0.6425 | 64.25% |
| Aromatase binding | - | 0.5700 | 57.00% |
| PPAR gamma | + | 0.6286 | 62.86% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.86% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.47% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.05% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.35% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.94% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.39% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.69% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.16% | 96.00% |
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 | 10445633 |
| LOTUS | LTS0068621 |
| wikiData | Q105272897 |