preclavulone lactone II
| Internal ID | 5f1ab4f7-1d47-4678-83d3-0fc7bc364165 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | (5R)-5-[(E)-3-[(1S,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]prop-1-enyl]oxolan-2-one |
| SMILES (Canonical) | CCCCCC=CCC1C=CC(=O)C1CC=CC2CCC(=O)O2 |
| SMILES (Isomeric) | CCCCC/C=C\C[C@@H]1C=CC(=O)[C@H]1C/C=C/[C@H]2CCC(=O)O2 |
| InChI | InChI=1S/C20H28O3/c1-2-3-4-5-6-7-9-16-12-14-19(21)18(16)11-8-10-17-13-15-20(22)23-17/h6-8,10,12,14,16-18H,2-5,9,11,13,15H2,1H3/b7-6-,10-8+/t16-,17+,18+/m1/s1 |
| InChI Key | IOEBLBXUQYAOAK-BYPXHCDTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 9-oxo-5E,10Z,14Z-prostatrienoic acid-1,4R-lactone-cyclo[8S,12R] |
| (5R)-5-[(E)-3-[(1S,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]prop-1-enyl]oxolan-2-one |
| 9-oxo-5E,10Z,14Z-prostatrienoic acid-1,4R-lactone-cyclo(8S,12R) |
| (5R)-5-((E)-3-((1S,2R)-2-((Z)-oct-2-enyl)-5-oxocyclopent-3-en-1-yl)prop-1-enyl)oxolan-2-one |
| RefChem:175784 |
| LMFA03120022 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.5180 | 51.80% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5998 | 59.98% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.7859 | 78.59% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7813 | 78.13% |
| P-glycoprotein inhibitior | - | 0.5424 | 54.24% |
| P-glycoprotein substrate | - | 0.6680 | 66.80% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 0.8242 | 82.42% |
| CYP2D6 substrate | - | 0.9053 | 90.53% |
| CYP3A4 inhibition | - | 0.8755 | 87.55% |
| CYP2C9 inhibition | - | 0.9105 | 91.05% |
| CYP2C19 inhibition | - | 0.7217 | 72.17% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.6880 | 68.80% |
| CYP2C8 inhibition | - | 0.7721 | 77.21% |
| CYP inhibitory promiscuity | - | 0.8877 | 88.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6749 | 67.49% |
| Eye corrosion | - | 0.8644 | 86.44% |
| Eye irritation | - | 0.7822 | 78.22% |
| Skin irritation | + | 0.7874 | 78.74% |
| Skin corrosion | - | 0.8380 | 83.80% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6826 | 68.26% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7320 | 73.20% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6410 | 64.10% |
| Acute Oral Toxicity (c) | III | 0.7687 | 76.87% |
| Estrogen receptor binding | + | 0.7884 | 78.84% |
| Androgen receptor binding | + | 0.5579 | 55.79% |
| Thyroid receptor binding | - | 0.6841 | 68.41% |
| Glucocorticoid receptor binding | + | 0.7709 | 77.09% |
| Aromatase binding | - | 0.6567 | 65.67% |
| PPAR gamma | + | 0.6087 | 60.87% |
| Honey bee toxicity | - | 0.9287 | 92.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6253 | 62.53% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 96.67% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.93% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.03% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.09% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.94% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.94% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.87% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.24% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.46% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.18% | 97.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.06% | 86.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.04% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5283238 |
| LOTUS | LTS0202360 |
| wikiData | Q105116611 |