Kericembrenolide A
| Internal ID | 234e5864-2044-46bb-8dfe-990d04a2dcda |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | [(3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-14-7-6-8-15(2)11-19(25-18(5)23)12-16(3)13-21-20(10-9-14)17(4)22(24)26-21/h7,11,13,19-21H,4,6,8-10,12H2,1-3,5H3/b14-7-,15-11-,16-13-/t19-,20-,21+/m1/s1 |
| InChI Key | QPGQFHSQSJTROZ-ZRGOFDNFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 104992-94-1 |
| [(3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate |
| (3aR-(3aR*,6E,10E,12S*,14E,15aS*))-12-(Acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-6,10,14-trimethyl-3-methylenecyclotetradeca(b)furan-2(3H)-one |
| Cyclotetradeca(b)furan-2(3H)-one, 12-(acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-6,10,14-trimethyl-3-methylene-, (3aR-(3aR*,6E,10E,12S*,14E,15aS*))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.6471 | 64.71% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6278 | 62.78% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9166 | 91.66% |
| OATP1B3 inhibitior | + | 0.8358 | 83.58% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5354 | 53.54% |
| P-glycoprotein inhibitior | + | 0.6691 | 66.91% |
| P-glycoprotein substrate | - | 0.8479 | 84.79% |
| CYP3A4 substrate | + | 0.6161 | 61.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| CYP3A4 inhibition | - | 0.6657 | 66.57% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.7633 | 76.33% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | + | 0.6801 | 68.01% |
| CYP2C8 inhibition | + | 0.4668 | 46.68% |
| CYP inhibitory promiscuity | - | 0.9063 | 90.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6718 | 67.18% |
| Eye corrosion | - | 0.9567 | 95.67% |
| Eye irritation | - | 0.8458 | 84.58% |
| Skin irritation | - | 0.5522 | 55.22% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6595 | 65.95% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | - | 0.7320 | 73.20% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.5982 | 59.82% |
| Estrogen receptor binding | - | 0.5863 | 58.63% |
| Androgen receptor binding | + | 0.6004 | 60.04% |
| Thyroid receptor binding | - | 0.5894 | 58.94% |
| Glucocorticoid receptor binding | + | 0.7052 | 70.52% |
| Aromatase binding | - | 0.6536 | 65.36% |
| PPAR gamma | - | 0.5146 | 51.46% |
| Honey bee toxicity | - | 0.7934 | 79.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.29% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.68% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.79% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.37% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.35% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6439017 |
| LOTUS | LTS0045412 |
| wikiData | Q105225373 |