2,16-Dihydroxy-2,6,10,14-tetramethylhexadeca-6,10,14-trien-4-one
| Internal ID | 4616ed54-c921-40e7-89ab-cdf9b227417e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 2,16-dihydroxy-2,6,10,14-tetramethylhexadeca-6,10,14-trien-4-one |
| SMILES (Canonical) | CC(=CCCC(=CCO)C)CCC=C(C)CC(=O)CC(C)(C)O |
| SMILES (Isomeric) | CC(=CCCC(=CCO)C)CCC=C(C)CC(=O)CC(C)(C)O |
| InChI | InChI=1S/C20H34O3/c1-16(8-6-10-17(2)12-13-21)9-7-11-18(3)14-19(22)15-20(4,5)23/h8,11-12,21,23H,6-7,9-10,13-15H2,1-5H3 |
| InChI Key | IITSMQIGSPWBLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.7854 | 78.54% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6835 | 68.35% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9383 | 93.83% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8012 | 80.12% |
| P-glycoprotein inhibitior | - | 0.8203 | 82.03% |
| P-glycoprotein substrate | - | 0.8857 | 88.57% |
| CYP3A4 substrate | - | 0.5079 | 50.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8220 | 82.20% |
| CYP3A4 inhibition | - | 0.8333 | 83.33% |
| CYP2C9 inhibition | - | 0.7936 | 79.36% |
| CYP2C19 inhibition | - | 0.8354 | 83.54% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.7574 | 75.74% |
| CYP2C8 inhibition | - | 0.9356 | 93.56% |
| CYP inhibitory promiscuity | - | 0.8287 | 82.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6294 | 62.94% |
| Eye corrosion | - | 0.9154 | 91.54% |
| Eye irritation | - | 0.7026 | 70.26% |
| Skin irritation | + | 0.5192 | 51.92% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7078 | 70.78% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | + | 0.5123 | 51.23% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5614 | 56.14% |
| Acute Oral Toxicity (c) | III | 0.6988 | 69.88% |
| Estrogen receptor binding | - | 0.5487 | 54.87% |
| Androgen receptor binding | - | 0.8880 | 88.80% |
| Thyroid receptor binding | + | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | - | 0.4874 | 48.74% |
| Aromatase binding | + | 0.6144 | 61.44% |
| PPAR gamma | + | 0.7894 | 78.94% |
| Honey bee toxicity | - | 0.9399 | 93.99% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8171 | 81.71% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.06% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.79% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.37% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.94% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.75% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.26% | 98.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.21% | 86.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.30% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.40% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837995 |
| LOTUS | LTS0020548 |
| wikiData | Q105113756 |