(5E,7R,9E,13E)-2,6,10-trimethyl-7-[(3R)-3-methylpent-4-enyl]pentadeca-2,5,9,13-tetraene
| Internal ID | 877d78b8-6b3f-4a1b-8a2f-b5b14ffd4ceb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5E,7R,9E,13E)-2,6,10-trimethyl-7-[(3R)-3-methylpent-4-enyl]pentadeca-2,5,9,13-tetraene |
| SMILES (Canonical) | CC=CCCC(=CCC(CCC(C)C=C)C(=CCC=C(C)C)C)C |
| SMILES (Isomeric) | C/C=C/CC/C(=C/C[C@@H](CC[C@@H](C)C=C)/C(=C/CC=C(C)C)/C)/C |
| InChI | InChI=1S/C24H40/c1-8-10-11-14-22(6)17-19-24(18-16-21(5)9-2)23(7)15-12-13-20(3)4/h8-10,13,15,17,21,24H,2,11-12,14,16,18-19H2,1,3-7H3/b10-8+,22-17+,23-15+/t21-,24+/m0/s1 |
| InChI Key | TWDYFNBHMRNFFC-ZZWHBBOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40 |
| Molecular Weight | 328.60 g/mol |
| Exact Mass | 328.313001276 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.20 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (5E,7R,9E,13E)-2,6,10-trimethyl-7-[(3R)-3-methylpent-4-enyl]pentadeca-2,5,9,13-tetraene](https://plantaedb.com/storage/docs/compounds/2023/11/5e7r9e13e-2610-trimethyl-7-3r-3-methylpent-4-enylpentadeca-25913-tetraene.jpg "2D Structure of (5E,7R,9E,13E)-2,6,10-trimethyl-7-[(3R)-3-methylpent-4-enyl]pentadeca-2,5,9,13-tetraene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.6884 | 68.84% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8877 | 88.77% |
| P-glycoprotein inhibitior | + | 0.6937 | 69.37% |
| P-glycoprotein substrate | - | 0.7873 | 78.73% |
| CYP3A4 substrate | + | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | - | 0.9627 | 96.27% |
| CYP2C9 inhibition | - | 0.8903 | 89.03% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7161 | 71.61% |
| CYP2C8 inhibition | - | 0.8882 | 88.82% |
| CYP inhibitory promiscuity | - | 0.7252 | 72.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Warning | 0.4862 | 48.62% |
| Eye corrosion | + | 0.7167 | 71.67% |
| Eye irritation | - | 0.8848 | 88.48% |
| Skin irritation | + | 0.8426 | 84.26% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8657 | 86.57% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5463 | 54.63% |
| skin sensitisation | + | 0.9235 | 92.35% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6946 | 69.46% |
| Acute Oral Toxicity (c) | III | 0.9077 | 90.77% |
| Estrogen receptor binding | + | 0.5354 | 53.54% |
| Androgen receptor binding | - | 0.8189 | 81.89% |
| Thyroid receptor binding | + | 0.6542 | 65.42% |
| Glucocorticoid receptor binding | + | 0.6604 | 66.04% |
| Aromatase binding | + | 0.5309 | 53.09% |
| PPAR gamma | + | 0.8159 | 81.59% |
| Honey bee toxicity | - | 0.8539 | 85.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 92.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.86% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.72% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163051791 |
| LOTUS | LTS0140659 |
| wikiData | Q105265758 |