2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoic acid
| Internal ID | 4e87a808-b5b1-4ba3-a76d-07fa2458e236 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-15-7-5-9-16(2)11-13-19(18(4)20(21)22)14-12-17(3)10-6-8-15/h7,10-11,19H,4-6,8-9,12-14H2,1-3H3,(H,21,22)/b15-7+,16-11+,17-10+/t19-/m0/s1 |
| InChI Key | HUQBQHDAVDLYEP-JLVMWRPASA-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) | 37.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-1r3e7e11e-4812-trimethylcyclotetradeca-3711-trien-1-ylprop-2-enoic-acid.jpg "2D Structure of 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7474 | 74.74% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.3492 | 34.92% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9677 | 96.77% |
| OATP1B3 inhibitior | + | 0.8559 | 85.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6738 | 67.38% |
| P-glycoprotein inhibitior | - | 0.7137 | 71.37% |
| P-glycoprotein substrate | - | 0.9404 | 94.04% |
| CYP3A4 substrate | - | 0.5858 | 58.58% |
| CYP2C9 substrate | + | 0.8295 | 82.95% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.8496 | 84.96% |
| CYP2C9 inhibition | - | 0.7609 | 76.09% |
| CYP2C19 inhibition | - | 0.7964 | 79.64% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.6938 | 69.38% |
| CYP2C8 inhibition | - | 0.8234 | 82.34% |
| CYP inhibitory promiscuity | - | 0.9176 | 91.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.6620 | 66.20% |
| Eye corrosion | - | 0.6136 | 61.36% |
| Eye irritation | - | 0.5085 | 50.85% |
| Skin irritation | + | 0.6361 | 63.61% |
| Skin corrosion | - | 0.9792 | 97.92% |
| Ames mutagenesis | - | 0.7391 | 73.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7023 | 70.23% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7371 | 73.71% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5440 | 54.40% |
| Acute Oral Toxicity (c) | III | 0.8298 | 82.98% |
| Estrogen receptor binding | - | 0.6069 | 60.69% |
| Androgen receptor binding | - | 0.6803 | 68.03% |
| Thyroid receptor binding | - | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | - | 0.4923 | 49.23% |
| Aromatase binding | - | 0.6628 | 66.28% |
| PPAR gamma | + | 0.8230 | 82.30% |
| Honey bee toxicity | - | 0.9635 | 96.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 90.40% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.56% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.46% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.95% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11066616 |
| LOTUS | LTS0001361 |
| wikiData | Q105033968 |