(E,7S,10S)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-enyl]pentadec-5-ene
| Internal ID | 3c44af1b-507e-405e-9e2c-e64b4b5093d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (E,7S,10S)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-enyl]pentadec-5-ene |
| SMILES (Canonical) | CC(C)CCCC(C)CCC(CCC(C)C=C)C(=CCCC(C)C)C |
| SMILES (Isomeric) | C[C@@H](CCCC(C)C)CC[C@@H](CC[C@@H](C)C=C)/C(=C/CCC(C)C)/C |
| InChI | InChI=1S/C25H48/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,15,20-23,25H,1,10-14,16-19H2,2-8H3/b24-15+/t22-,23-,25+/m0/s1 |
| InChI Key | YJQZREBAXWNCAX-QZDZOKHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H48 |
| Molecular Weight | 348.60 g/mol |
| Exact Mass | 348.375601531 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 8.83 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (E,7S,10S)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-enyl]pentadec-5-ene](https://plantaedb.com/storage/docs/compounds/2023/11/e7s10s-261014-tetramethyl-7-3r-3-methylpent-4-enylpentadec-5-ene.jpg "2D Structure of (E,7S,10S)-2,6,10,14-tetramethyl-7-[(3R)-3-methylpent-4-enyl]pentadec-5-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.6372 | 63.72% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7471 | 74.71% |
| P-glycoprotein inhibitior | - | 0.6878 | 68.78% |
| P-glycoprotein substrate | - | 0.7152 | 71.52% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| 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 | - | 0.8793 | 87.93% |
| 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 | - | 0.8179 | 81.79% |
| Skin irritation | + | 0.8426 | 84.26% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3595 | 35.95% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.9235 | 92.35% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6788 | 67.88% |
| Acute Oral Toxicity (c) | III | 0.9077 | 90.77% |
| Estrogen receptor binding | + | 0.5600 | 56.00% |
| Androgen receptor binding | - | 0.8803 | 88.03% |
| Thyroid receptor binding | + | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | + | 0.5703 | 57.03% |
| Aromatase binding | - | 0.6254 | 62.54% |
| PPAR gamma | - | 0.5121 | 51.21% |
| Honey bee toxicity | - | 0.8858 | 88.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 89.38% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.87% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.51% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.89% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.46% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.08% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.17% | 93.31% |
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 | 163005396 |
| LOTUS | LTS0039888 |
| wikiData | Q105349417 |