(2R,6S,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione
| Internal ID | cd674a1b-e318-4f7a-9965-5d20403e88ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (2R,6S,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17H,1,6-12H2,2-5H3/t14-,15+,16+,17+/m0/s1 |
| InChI Key | KJJHMXXVXCQXRS-YLFCFFPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7635 | 76.35% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7097 | 70.97% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9085 | 90.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5614 | 56.14% |
| P-glycoprotein inhibitior | - | 0.6285 | 62.85% |
| P-glycoprotein substrate | - | 0.7328 | 73.28% |
| CYP3A4 substrate | - | 0.5063 | 50.63% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.8005 | 80.05% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.8018 | 80.18% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.6470 | 64.70% |
| CYP2C8 inhibition | - | 0.8252 | 82.52% |
| CYP inhibitory promiscuity | - | 0.9275 | 92.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9170 | 91.70% |
| Eye irritation | - | 0.5474 | 54.74% |
| Skin irritation | + | 0.5224 | 52.24% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.8028 | 80.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3658 | 36.58% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.6979 | 69.79% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6275 | 62.75% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6214 | 62.14% |
| Acute Oral Toxicity (c) | III | 0.5871 | 58.71% |
| Estrogen receptor binding | - | 0.5794 | 57.94% |
| Androgen receptor binding | - | 0.5723 | 57.23% |
| Thyroid receptor binding | - | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | - | 0.5159 | 51.59% |
| Aromatase binding | - | 0.6393 | 63.93% |
| PPAR gamma | - | 0.5296 | 52.96% |
| Honey bee toxicity | - | 0.8559 | 85.59% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.28% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.99% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.79% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.68% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.87% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.81% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.63% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21725682 |
| LOTUS | LTS0212078 |
| wikiData | Q105141859 |