Lagunapyrone A
| Internal ID | 80fc878f-6a77-4d0b-95ff-840994d746c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-methyl-6-[(2R,3S,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/C32H48O5/c1-10-23(5)30(34)26(8)28(33)16-14-21(3)19-22(4)18-20(2)12-11-13-24(6)31(35)27(9)29-17-15-25(7)32(36)37-29/h10,12-15,17,19,26-28,30-31,33-35H,11,16,18H2,1-9H3/b20-12+,21-14+,22-19+,23-10+,24-13+/t26-,27+,28-,30-,31-/m1/s1 |
| InChI Key | GIMZZVKKCVKWLL-JOKYFBJLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9245 | 92.45% |
| Caco-2 | - | 0.7650 | 76.50% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6570 | 65.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | + | 0.7967 | 79.67% |
| P-glycoprotein substrate | - | 0.6140 | 61.40% |
| CYP3A4 substrate | + | 0.5424 | 54.24% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | + | 0.5562 | 55.62% |
| CYP2C9 inhibition | - | 0.6862 | 68.62% |
| CYP2C19 inhibition | + | 0.5189 | 51.89% |
| CYP2D6 inhibition | - | 0.8483 | 84.83% |
| CYP1A2 inhibition | - | 0.5955 | 59.55% |
| CYP2C8 inhibition | - | 0.7898 | 78.98% |
| CYP inhibitory promiscuity | - | 0.6300 | 63.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8739 | 87.39% |
| Carcinogenicity (trinary) | Non-required | 0.6544 | 65.44% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.6479 | 64.79% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8608 | 86.08% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6602 | 66.02% |
| skin sensitisation | - | 0.5779 | 57.79% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8678 | 86.78% |
| Acute Oral Toxicity (c) | III | 0.3904 | 39.04% |
| Estrogen receptor binding | + | 0.7667 | 76.67% |
| Androgen receptor binding | + | 0.6006 | 60.06% |
| Thyroid receptor binding | + | 0.5689 | 56.89% |
| Glucocorticoid receptor binding | + | 0.7460 | 74.60% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | + | 0.6293 | 62.93% |
| Honey bee toxicity | - | 0.8846 | 88.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 97.51% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.12% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.98% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.05% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.47% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.98% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.15% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.94% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588487 |
| LOTUS | LTS0155313 |
| wikiData | Q105009104 |