(1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-1,3,6,10-tetraene
| Internal ID | f0254825-48f3-43ab-b72d-e5f920692ff1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-1,3,6,10-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,20H,1,6-7,9,13,15H2,2-5H3/b14-12+,17-8+,18-10-,19-11+/t20-/m1/s1 |
| InChI Key | RLAFZRBJBUMWGN-JJDAXJIHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30 |
| Molecular Weight | 270.50 g/mol |
| Exact Mass | 270.234750957 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.54 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.8920 | 89.20% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.5878 | 58.78% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5497 | 54.97% |
| P-glycoprotein inhibitior | - | 0.7179 | 71.79% |
| P-glycoprotein substrate | - | 0.8121 | 81.21% |
| CYP3A4 substrate | - | 0.5143 | 51.43% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9207 | 92.07% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.8203 | 82.03% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.6699 | 66.99% |
| CYP2C8 inhibition | - | 0.7546 | 75.46% |
| CYP inhibitory promiscuity | - | 0.7682 | 76.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Warning | 0.4978 | 49.78% |
| Eye corrosion | + | 0.5909 | 59.09% |
| Eye irritation | - | 0.5808 | 58.08% |
| Skin irritation | + | 0.7468 | 74.68% |
| Skin corrosion | - | 0.9749 | 97.49% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8752 | 87.52% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.8923 | 89.23% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6686 | 66.86% |
| Acute Oral Toxicity (c) | III | 0.8499 | 84.99% |
| Estrogen receptor binding | - | 0.7062 | 70.62% |
| Androgen receptor binding | - | 0.8453 | 84.53% |
| Thyroid receptor binding | - | 0.4921 | 49.21% |
| Glucocorticoid receptor binding | - | 0.5264 | 52.64% |
| Aromatase binding | - | 0.6649 | 66.49% |
| PPAR gamma | + | 0.8166 | 81.66% |
| Honey bee toxicity | - | 0.9052 | 90.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 94.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.56% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.85% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.37% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.43% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.13% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 23425378 |
| LOTUS | LTS0262912 |
| wikiData | Q63399310 |