Methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
| Internal ID | c3344727-b28d-48db-9db8-3dedf5bbfa8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate |
| SMILES (Canonical) | CC(=CCC(C(=CCCC(=CCCC(=CC(=O)OC)C)C)C)O)C |
| SMILES (Isomeric) | CC(=CCC(C(=CCCC(=CCCC(=CC(=O)OC)C)C)C)O)C |
| InChI | InChI=1S/C21H34O3/c1-16(2)13-14-20(22)19(5)12-8-10-17(3)9-7-11-18(4)15-21(23)24-6/h9,12-13,15,20,22H,7-8,10-11,14H2,1-6H3 |
| InChI Key | HCXCHLMRBYGRPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.7585 | 75.85% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7447 | 74.47% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8089 | 80.89% |
| P-glycoprotein inhibitior | + | 0.6191 | 61.91% |
| P-glycoprotein substrate | - | 0.8234 | 82.34% |
| CYP3A4 substrate | + | 0.5454 | 54.54% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8926 | 89.26% |
| CYP3A4 inhibition | - | 0.9226 | 92.26% |
| CYP2C9 inhibition | - | 0.8493 | 84.93% |
| CYP2C19 inhibition | - | 0.8808 | 88.08% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.7931 | 79.31% |
| CYP2C8 inhibition | - | 0.9037 | 90.37% |
| CYP inhibitory promiscuity | - | 0.8658 | 86.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6615 | 66.15% |
| Carcinogenicity (trinary) | Non-required | 0.7310 | 73.10% |
| Eye corrosion | - | 0.7853 | 78.53% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9903 | 99.03% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8139 | 81.39% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6551 | 65.51% |
| skin sensitisation | + | 0.6106 | 61.06% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8189 | 81.89% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5627 | 56.27% |
| Acute Oral Toxicity (c) | III | 0.5705 | 57.05% |
| Estrogen receptor binding | + | 0.5943 | 59.43% |
| Androgen receptor binding | - | 0.6621 | 66.21% |
| Thyroid receptor binding | + | 0.6557 | 65.57% |
| Glucocorticoid receptor binding | + | 0.5654 | 56.54% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7528 | 75.28% |
| Honey bee toxicity | - | 0.7666 | 76.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9186 | 91.86% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.44% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.61% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.84% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.32% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.30% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.16% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72727947 |
| LOTUS | LTS0042188 |
| wikiData | Q105026034 |