Lagunapyrone E
| Internal ID | 26446156-0c27-4e12-921a-589ec3f2150b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H56O5/c1-10-12-13-17-31-19-21-33(41-36(31)40)30(9)35(39)28(7)16-14-15-24(3)22-26(5)23-25(4)18-20-32(37)29(8)34(38)27(6)11-2/h11,15-16,18-19,21,23,29-30,32,34-35,37-39H,10,12-14,17,20,22H2,1-9H3/b24-15+,25-18+,26-23+,27-11+,28-16+/t29-,30+,32-,34-,35?/m1/s1 |
| InChI Key | UJCQIRRRRJVGBE-MBHWCTBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H56O5 |
| Molecular Weight | 568.80 g/mol |
| Exact Mass | 568.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 8.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9358 | 93.58% |
| Caco-2 | - | 0.7889 | 78.89% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7172 | 71.72% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9865 | 98.65% |
| P-glycoprotein inhibitior | + | 0.8079 | 80.79% |
| P-glycoprotein substrate | + | 0.5978 | 59.78% |
| CYP3A4 substrate | + | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | + | 0.7732 | 77.32% |
| CYP2C9 inhibition | - | 0.7236 | 72.36% |
| CYP2C19 inhibition | + | 0.6690 | 66.90% |
| CYP2D6 inhibition | - | 0.8483 | 84.83% |
| CYP1A2 inhibition | - | 0.5961 | 59.61% |
| CYP2C8 inhibition | - | 0.5693 | 56.93% |
| CYP inhibitory promiscuity | - | 0.5418 | 54.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7141 | 71.41% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.6271 | 62.71% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8808 | 88.08% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5749 | 57.49% |
| skin sensitisation | - | 0.6144 | 61.44% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8108 | 81.08% |
| Acute Oral Toxicity (c) | III | 0.4266 | 42.66% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7301 | 73.01% |
| Aromatase binding | + | 0.5908 | 59.08% |
| PPAR gamma | + | 0.6138 | 61.38% |
| Honey bee toxicity | - | 0.8769 | 87.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.34% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.45% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.20% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.67% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.60% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.43% | 85.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.07% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.56% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.65% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.18% | 92.88% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.15% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.69% | 97.29% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.01% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.27% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.46% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.11% | 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 | 156581532 |
| LOTUS | LTS0024260 |
| wikiData | Q105273861 |