5,9,13-Trimethyl-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,7-dione
| Internal ID | 37597da8-4427-40cb-b779-4a6f855e3f3d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-14(2)19-10-9-17(5)12-18(21)11-15(3)7-6-8-16(4)13-20(19)22/h8-10,14-15H,6-7,11-13H2,1-5H3 |
| InChI Key | KXPOJWWZRQCMOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.6945 | 69.45% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6853 | 68.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9435 | 94.35% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4942 | 49.42% |
| P-glycoprotein inhibitior | - | 0.8442 | 84.42% |
| P-glycoprotein substrate | - | 0.8183 | 81.83% |
| CYP3A4 substrate | + | 0.5110 | 51.10% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.8708 | 87.08% |
| CYP2C9 inhibition | - | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.7460 | 74.60% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.6352 | 63.52% |
| CYP2C8 inhibition | - | 0.8886 | 88.86% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | - | 0.8891 | 88.91% |
| Eye irritation | - | 0.8699 | 86.99% |
| Skin irritation | + | 0.5804 | 58.04% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7667 | 76.67% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.8493 | 84.93% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.4719 | 47.19% |
| Estrogen receptor binding | - | 0.7273 | 72.73% |
| Androgen receptor binding | - | 0.8140 | 81.40% |
| Thyroid receptor binding | - | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | - | 0.5728 | 57.28% |
| Aromatase binding | - | 0.6938 | 69.38% |
| PPAR gamma | + | 0.5428 | 54.28% |
| Honey bee toxicity | - | 0.8122 | 81.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 96.93% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.24% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.28% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.34% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.76% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.56% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.36% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.91% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.33% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162967391 |
| LOTUS | LTS0141267 |
| wikiData | Q105147459 |