12-Epi-11-dehydroklaineanone
| Internal ID | 3c60f43e-b6d4-4b66-9fb8-821ce3d0e0e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1R,2S,3S,7S,9R,13S,14R,15S,17S)-3,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11,16-trione |
| SMILES (Canonical) | CC1C2CC(=O)OC3C2(C(C(=O)C1O)C4(C(C3)C(=CC(=O)C4O)C)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C(=O)[C@H]1O)[C@@]4([C@@H](C3)C(=CC(=O)[C@H]4O)C)C)C |
| InChI | InChI=1S/C20H26O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5,9-11,13,15,17-18,23,25H,6-7H2,1-4H3/t9-,10+,11+,13-,15+,17+,18-,19-,20+/m1/s1 |
| InChI Key | JFBCRMVSRHYIIU-DTKMSXEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9533 | 95.33% |
| Caco-2 | - | 0.6444 | 64.44% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7519 | 75.19% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7325 | 73.25% |
| P-glycoprotein inhibitior | - | 0.6797 | 67.97% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8955 | 89.55% |
| CYP3A4 inhibition | - | 0.9187 | 91.87% |
| CYP2C9 inhibition | - | 0.9478 | 94.78% |
| CYP2C19 inhibition | - | 0.9305 | 93.05% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.8739 | 87.39% |
| CYP2C8 inhibition | - | 0.7715 | 77.15% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5683 | 56.83% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | + | 0.5234 | 52.34% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5915 | 59.15% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6460 | 64.60% |
| skin sensitisation | - | 0.7151 | 71.51% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.7839 | 78.39% |
| Androgen receptor binding | + | 0.6101 | 61.01% |
| Thyroid receptor binding | - | 0.6363 | 63.63% |
| Glucocorticoid receptor binding | + | 0.6697 | 66.97% |
| Aromatase binding | - | 0.5270 | 52.70% |
| PPAR gamma | - | 0.5824 | 58.24% |
| Honey bee toxicity | - | 0.8594 | 85.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9460 | 94.60% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.26% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.12% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.62% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.43% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.95% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.83% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.89% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10992082 |
| NPASS | NPC279299 |
| LOTUS | LTS0247389 |
| wikiData | Q105126568 |