Pleurocybellone A
| Internal ID | d9b39e84-2582-42c3-8467-da3314e70991 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(1R,3aR,8aS,8bR)-6-hydroxy-2,2,8a-trimethyl-7,8-dioxo-1,3,3a,8b-tetrahydro-as-indacen-1-yl] 2-hydroxyoctanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O6/c1-5-6-7-8-9-15(24)21(28)29-20-16-13(12-22(20,2)3)10-11-14-17(25)18(26)19(27)23(14,16)4/h10-11,13,15-16,20,24-25H,5-9,12H2,1-4H3/t13-,15?,16-,20+,23+/m0/s1 |
| InChI Key | CEFZWNWVYVDLRV-QMPPHBRLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.6055 | 60.55% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8378 | 83.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.8707 | 87.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5595 | 55.95% |
| P-glycoprotein inhibitior | - | 0.5257 | 52.57% |
| P-glycoprotein substrate | + | 0.5466 | 54.66% |
| CYP3A4 substrate | + | 0.6554 | 65.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9052 | 90.52% |
| CYP3A4 inhibition | - | 0.5401 | 54.01% |
| CYP2C9 inhibition | - | 0.6513 | 65.13% |
| CYP2C19 inhibition | - | 0.7491 | 74.91% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8435 | 84.35% |
| CYP2C8 inhibition | + | 0.5533 | 55.33% |
| CYP inhibitory promiscuity | - | 0.8632 | 86.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9556 | 95.56% |
| Skin irritation | + | 0.6963 | 69.63% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6640 | 66.40% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6961 | 69.61% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5607 | 56.07% |
| Acute Oral Toxicity (c) | I | 0.3204 | 32.04% |
| Estrogen receptor binding | + | 0.7915 | 79.15% |
| Androgen receptor binding | + | 0.5482 | 54.82% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | + | 0.8535 | 85.35% |
| Aromatase binding | + | 0.5718 | 57.18% |
| PPAR gamma | + | 0.5510 | 55.10% |
| Honey bee toxicity | - | 0.8633 | 86.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6375 | 63.75% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 98.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.83% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.55% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.05% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.56% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.29% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.39% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.55% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.33% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.57% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.00% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.46% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.64% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.10% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.77% | 90.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.82% | 94.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.50% | 91.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.37% | 82.69% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.28% | 92.68% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.10% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.89% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.42% | 90.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.40% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.06% | 94.75% |
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 | 139584605 |
| LOTUS | LTS0249101 |
| wikiData | Q77372269 |