(14E,18E)-lycopadiene
| Internal ID | cee4718d-4c81-4448-820b-8e98ac24bb41 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes |
| IUPAC Name | (6R,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1 |
| InChI Key | JBDZFQFIKGPIRH-PQPPKSKMSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C40H78 |
| Molecular Weight | 559.00 g/mol |
| Exact Mass | 558.61035249 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 18.40 |
| Atomic LogP (AlogP) | 14.54 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 27 |
| (6R,10R,14E,18E,23R,27R)-2,6,10-octamethyldotriaconta-14,18-diene |
| (6R,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene |
| 111051-86-6 |
| CHEBI:142539 |
| (6R,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-Octamethyl-14,18-dotriacontadiene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.7247 | 72.47% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9857 | 98.57% |
| P-glycoprotein inhibitior | + | 0.7098 | 70.98% |
| P-glycoprotein substrate | - | 0.8283 | 82.83% |
| CYP3A4 substrate | - | 0.6005 | 60.05% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.7354 | 73.54% |
| CYP2C8 inhibition | - | 0.9762 | 97.62% |
| CYP inhibitory promiscuity | - | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.4712 | 47.12% |
| Eye corrosion | + | 0.7181 | 71.81% |
| Eye irritation | - | 0.7493 | 74.93% |
| Skin irritation | + | 0.8835 | 88.35% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8101 | 81.01% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | + | 0.9505 | 95.05% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6675 | 66.75% |
| Acute Oral Toxicity (c) | III | 0.8971 | 89.71% |
| Estrogen receptor binding | + | 0.7056 | 70.56% |
| Androgen receptor binding | - | 0.8278 | 82.78% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4712 | 47.12% |
| Aromatase binding | + | 0.5655 | 56.55% |
| PPAR gamma | + | 0.6601 | 66.01% |
| Honey bee toxicity | - | 0.9196 | 91.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 89.97% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.39% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.41% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.75% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.39% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.76% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.60% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.82% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.27% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.68% | 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 | 13889926 |
| LOTUS | LTS0065977 |
| wikiData | Q74418303 |