Prehelminthosporolactone
| Internal ID | f3e1cd55-da50-4d55-a082-2c11252943e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,3R,7S,8S,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3/t10-,11+,12+,13+,15+/m1/s1 |
| InChI Key | YRJUYCPYOZTNDX-MCZMQQNQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 118101-72-7 |
| (1R,3R,7S,8S,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one |
| AKOS040762220 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7743 | 77.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5275 | 52.75% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.8899 | 88.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8810 | 88.10% |
| P-glycoprotein inhibitior | - | 0.8885 | 88.85% |
| P-glycoprotein substrate | - | 0.8848 | 88.48% |
| CYP3A4 substrate | + | 0.5600 | 56.00% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.8439 | 84.39% |
| CYP2C9 inhibition | - | 0.7321 | 73.21% |
| CYP2C19 inhibition | + | 0.5765 | 57.65% |
| CYP2D6 inhibition | - | 0.8958 | 89.58% |
| CYP1A2 inhibition | + | 0.5093 | 50.93% |
| CYP2C8 inhibition | - | 0.9007 | 90.07% |
| CYP inhibitory promiscuity | - | 0.8399 | 83.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6126 | 61.26% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | + | 0.7925 | 79.25% |
| Skin irritation | - | 0.6172 | 61.72% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6060 | 60.60% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6161 | 61.61% |
| skin sensitisation | - | 0.5436 | 54.36% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5604 | 56.04% |
| Acute Oral Toxicity (c) | III | 0.6602 | 66.02% |
| Estrogen receptor binding | + | 0.6281 | 62.81% |
| Androgen receptor binding | + | 0.7016 | 70.16% |
| Thyroid receptor binding | - | 0.5613 | 56.13% |
| Glucocorticoid receptor binding | - | 0.4796 | 47.96% |
| Aromatase binding | - | 0.8269 | 82.69% |
| PPAR gamma | - | 0.5909 | 59.09% |
| Honey bee toxicity | - | 0.8090 | 80.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.77% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.57% | 83.82% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.36% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.00% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.15% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.03% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.49% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.30% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.97% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.09% | 97.14% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.25% | 80.96% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.19% | 90.08% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.28% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.10% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14165716 |
| LOTUS | LTS0038484 |
| wikiData | Q104391341 |