(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
| Internal ID | b0d949a2-f386-4df1-8c9a-2687a9b8e281 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid |
| SMILES (Canonical) | CC(=CCCC(=CC(=O)O)C)CCC(C(C)(C)O)O |
| SMILES (Isomeric) | C/C(=C\CC/C(=C/C(=O)O)/C)/CC[C@@H](C(C)(C)O)O |
| InChI | InChI=1S/C15H26O4/c1-11(8-9-13(16)15(3,4)19)6-5-7-12(2)10-14(17)18/h6,10,13,16,19H,5,7-9H2,1-4H3,(H,17,18)/b11-6+,12-10+/t13-/m0/s1 |
| InChI Key | UULZSWLWBGEDTD-WGRJTNITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O4 |
| Molecular Weight | 270.36 g/mol |
| Exact Mass | 270.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| DTXSID801344116 |
| Q27149584 |
| (2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyl-dodeca-2,6-dienoic acid |
| (2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9432 | 94.32% |
| Caco-2 | + | 0.5128 | 51.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7011 | 70.11% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9141 | 91.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5503 | 55.03% |
| P-glycoprotein inhibitior | - | 0.9652 | 96.52% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | - | 0.5146 | 51.46% |
| CYP2C9 substrate | - | 0.5861 | 58.61% |
| CYP2D6 substrate | - | 0.9002 | 90.02% |
| CYP3A4 inhibition | - | 0.8817 | 88.17% |
| CYP2C9 inhibition | - | 0.7834 | 78.34% |
| CYP2C19 inhibition | - | 0.8261 | 82.61% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.6958 | 69.58% |
| CYP2C8 inhibition | - | 0.9503 | 95.03% |
| CYP inhibitory promiscuity | - | 0.9403 | 94.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.7305 | 73.05% |
| Eye corrosion | - | 0.9440 | 94.40% |
| Eye irritation | - | 0.7422 | 74.22% |
| Skin irritation | + | 0.5142 | 51.42% |
| Skin corrosion | - | 0.9807 | 98.07% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5505 | 55.05% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5675 | 56.75% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6244 | 62.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4565 | 45.65% |
| Acute Oral Toxicity (c) | IV | 0.5018 | 50.18% |
| Estrogen receptor binding | - | 0.5922 | 59.22% |
| Androgen receptor binding | - | 0.6905 | 69.05% |
| Thyroid receptor binding | + | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | - | 0.5348 | 53.48% |
| Aromatase binding | - | 0.6248 | 62.48% |
| PPAR gamma | + | 0.7011 | 70.11% |
| Honey bee toxicity | - | 0.8593 | 85.93% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 | 93.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.79% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.79% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.26% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.33% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.05% | 85.14% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 83.37% | 91.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.30% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.87% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.63% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.33% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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