1,7,11-Trimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene
| Internal ID | b2bc4341-11af-4eec-9877-676daf026c04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16H,6-7,9-10,13,15H2,1-5H3 |
| InChI Key | UJUWZMUCEGGBOH-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9292 | 92.92% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.4255 | 42.55% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9704 | 97.04% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6630 | 66.30% |
| P-glycoprotein inhibitior | - | 0.7186 | 71.86% |
| P-glycoprotein substrate | - | 0.9573 | 95.73% |
| CYP3A4 substrate | - | 0.6726 | 67.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7650 | 76.50% |
| CYP3A4 inhibition | - | 0.9515 | 95.15% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.8447 | 84.47% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | - | 0.9682 | 96.82% |
| CYP inhibitory promiscuity | - | 0.7471 | 74.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Warning | 0.4922 | 49.22% |
| Eye corrosion | + | 0.5247 | 52.47% |
| Eye irritation | - | 0.6324 | 63.24% |
| Skin irritation | + | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8952 | 89.52% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.9263 | 92.63% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5847 | 58.47% |
| Acute Oral Toxicity (c) | III | 0.7428 | 74.28% |
| Estrogen receptor binding | - | 0.8325 | 83.25% |
| Androgen receptor binding | - | 0.6996 | 69.96% |
| Thyroid receptor binding | + | 0.6524 | 65.24% |
| Glucocorticoid receptor binding | - | 0.6349 | 63.49% |
| Aromatase binding | - | 0.6994 | 69.94% |
| PPAR gamma | + | 0.6375 | 63.75% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 87.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.00% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.23% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.66% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.44% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.94% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.00% | 87.45% |
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 | 4076633 |
| LOTUS | LTS0057644 |
| wikiData | Q105274235 |