17,18-dehydro-clavulone I
| Internal ID | bf5e001d-e400-4492-9921-83b3f40e15ae |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h6-7,9-13,16,18,21H,5,8,14-15,17H2,1-4H3/b7-6-,10-9-,12-11-,22-13-/t21-,25-/m0/s1 |
| InChI Key | VNMUCAJMMSZIGB-PMPMEWTASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z,17Z-prostapentaenoate-cyclo[8,12] |
| methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z,17Z-prostapentaenoate-cyclo(8,12) |
| methyl (Z,4R,7E)-4-acetyloxy-7-((2S)-2-acetyloxy-2-((2Z,5Z)-octa-2,5-dienyl)-5-oxocyclopent-3-en-1-ylidene)hept-5-enoate |
| RefChem:79094 |
| LMFA03120018 |
| SCHEMBL31429823 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.6570 | 65.70% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7736 | 77.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8037 | 80.37% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9912 | 99.12% |
| P-glycoprotein inhibitior | + | 0.9335 | 93.35% |
| P-glycoprotein substrate | + | 0.5162 | 51.62% |
| CYP3A4 substrate | + | 0.6430 | 64.30% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.8882 | 88.82% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.7582 | 75.82% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.8534 | 85.34% |
| CYP2C8 inhibition | + | 0.4592 | 45.92% |
| CYP inhibitory promiscuity | - | 0.8414 | 84.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7748 | 77.48% |
| Carcinogenicity (trinary) | Non-required | 0.6356 | 63.56% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.9571 | 95.71% |
| Skin irritation | - | 0.6260 | 62.60% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6605 | 66.05% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5157 | 51.57% |
| skin sensitisation | - | 0.7729 | 77.29% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5577 | 55.77% |
| Acute Oral Toxicity (c) | III | 0.6113 | 61.13% |
| Estrogen receptor binding | + | 0.7578 | 75.78% |
| Androgen receptor binding | - | 0.6684 | 66.84% |
| Thyroid receptor binding | + | 0.6363 | 63.63% |
| Glucocorticoid receptor binding | + | 0.7854 | 78.54% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | + | 0.5625 | 56.25% |
| Honey bee toxicity | - | 0.8593 | 85.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.16% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.67% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.47% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.82% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.36% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.12% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.36% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.28% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.04% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5283232 |
| LOTUS | LTS0025946 |
| wikiData | Q105289746 |