(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enoic acid
| Internal ID | 2ff6e299-e7fc-453d-a670-e5c96a14c97e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enoic acid |
| SMILES (Canonical) | CC(C)CCCC(C)CCCC(C)CCCC(=CC(=O)O)C |
| SMILES (Isomeric) | C[C@H](CCC[C@H](C)CCC/C(=C/C(=O)O)/C)CCCC(C)C |
| InChI | InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15+/t17-,18-/m0/s1 |
| InChI Key | WDWBNNBRPVEEOD-YIVOYZHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H38O2 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.7547 | 75.47% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4776 | 47.76% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9389 | 93.89% |
| OATP1B3 inhibitior | + | 0.8196 | 81.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5695 | 56.95% |
| P-glycoprotein inhibitior | - | 0.8423 | 84.23% |
| P-glycoprotein substrate | - | 0.8213 | 82.13% |
| CYP3A4 substrate | - | 0.6067 | 60.67% |
| CYP2C9 substrate | + | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.9201 | 92.01% |
| CYP3A4 inhibition | - | 0.9514 | 95.14% |
| CYP2C9 inhibition | - | 0.8413 | 84.13% |
| CYP2C19 inhibition | - | 0.9121 | 91.21% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.7437 | 74.37% |
| CYP2C8 inhibition | - | 0.9779 | 97.79% |
| CYP inhibitory promiscuity | - | 0.8509 | 85.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6215 | 62.15% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | + | 0.6630 | 66.30% |
| Eye irritation | + | 0.5483 | 54.83% |
| Skin irritation | + | 0.7622 | 76.22% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5088 | 50.88% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8139 | 81.39% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7347 | 73.47% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7302 | 73.02% |
| Acute Oral Toxicity (c) | III | 0.7048 | 70.48% |
| Estrogen receptor binding | - | 0.6005 | 60.05% |
| Androgen receptor binding | - | 0.7463 | 74.63% |
| Thyroid receptor binding | + | 0.7317 | 73.17% |
| Glucocorticoid receptor binding | - | 0.5756 | 57.56% |
| Aromatase binding | - | 0.5169 | 51.69% |
| PPAR gamma | + | 0.6291 | 62.91% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 | 91.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.30% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.67% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.42% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.78% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.86% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.46% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.20% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.64% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.63% | 91.67% |
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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| PubChem | 42433537 |
| NPASS | NPC300520 |
| LOTUS | LTS0035149 |
| wikiData | Q105302729 |