Clavilactone D
| Internal ID | 22b0724e-5f78-4b0b-8510-5308ed48fbd8 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes |
| IUPAC Name | (1S,4Z,13S,14S)-11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O6/c1-7-3-2-4-16-14(22-16)13(21-15(16)20)11-8(5-7)12(19)10(18)6-9(11)17/h3,6,13-14,17H,2,4-5H2,1H3/b7-3-/t13-,14-,16-/m0/s1 |
| InChI Key | SFYDUWPUVSAYBE-LZDBLBPDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 93.20 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1S,4Z,13S,14S)-11-hydroxy-5-methyl-15,17-dioxatetracyclo(11.2.2.01,14.07,12)heptadeca-4,7(12),10-triene-8,9,16-trione |
| (1S,4Z,13S,14S)-11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione |
| RefChem:126853 |
| 280574-57-4 |
| CHEBI:208627 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | + | 0.5150 | 51.50% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8450 | 84.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | - | 0.8712 | 87.12% |
| P-glycoprotein inhibitior | - | 0.8913 | 89.13% |
| P-glycoprotein substrate | - | 0.7818 | 78.18% |
| CYP3A4 substrate | + | 0.6052 | 60.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.8207 | 82.07% |
| CYP2C9 inhibition | - | 0.9277 | 92.77% |
| CYP2C19 inhibition | - | 0.9368 | 93.68% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | + | 0.5267 | 52.67% |
| CYP2C8 inhibition | - | 0.7795 | 77.95% |
| CYP inhibitory promiscuity | - | 0.9534 | 95.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4406 | 44.06% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | + | 0.5481 | 54.81% |
| Skin corrosion | - | 0.8576 | 85.76% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7403 | 74.03% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.8292 | 82.92% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7169 | 71.69% |
| Acute Oral Toxicity (c) | III | 0.4057 | 40.57% |
| Estrogen receptor binding | + | 0.5536 | 55.36% |
| Androgen receptor binding | + | 0.6694 | 66.94% |
| Thyroid receptor binding | - | 0.7650 | 76.50% |
| Glucocorticoid receptor binding | + | 0.6974 | 69.74% |
| Aromatase binding | - | 0.7964 | 79.64% |
| PPAR gamma | + | 0.7295 | 72.95% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.01% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.03% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.83% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.14% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.26% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.35% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.26% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.24% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10756746 |
| LOTUS | LTS0238737 |
| wikiData | Q77489851 |