(5Z,10E,14S)-14-hydroxy-2,6,10-trimethylpentadeca-5,10-dien-4-one
| Internal ID | e82c70a4-fdbb-46cc-b939-7d987c90ee48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5Z,10E,14S)-14-hydroxy-2,6,10-trimethylpentadeca-5,10-dien-4-one |
| SMILES (Canonical) | CC(C)CC(=O)C=C(C)CCCC(=CCCC(C)O)C |
| SMILES (Isomeric) | C[C@@H](CC/C=C(\C)/CCC/C(=C\C(=O)CC(C)C)/C)O |
| InChI | InChI=1S/C18H32O2/c1-14(2)12-18(20)13-16(4)10-6-8-15(3)9-7-11-17(5)19/h9,13-14,17,19H,6-8,10-12H2,1-5H3/b15-9+,16-13-/t17-/m0/s1 |
| InChI Key | HXSDZVQOGYNJMZ-VBFKICNWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32O2 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.7279 | 72.79% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5741 | 57.41% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6022 | 60.22% |
| P-glycoprotein inhibitior | - | 0.8832 | 88.32% |
| P-glycoprotein substrate | - | 0.7528 | 75.28% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.8721 | 87.21% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.9123 | 91.23% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.5961 | 59.61% |
| CYP2C8 inhibition | - | 0.9658 | 96.58% |
| CYP inhibitory promiscuity | - | 0.8738 | 87.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | - | 0.5979 | 59.79% |
| Eye irritation | - | 0.6470 | 64.70% |
| Skin irritation | + | 0.6346 | 63.46% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4117 | 41.17% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6341 | 63.41% |
| skin sensitisation | + | 0.8156 | 81.56% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.8643 | 86.43% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8325 | 83.25% |
| Estrogen receptor binding | - | 0.7745 | 77.45% |
| Androgen receptor binding | - | 0.5888 | 58.88% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | - | 0.5421 | 54.21% |
| Aromatase binding | - | 0.6609 | 66.09% |
| PPAR gamma | - | 0.6035 | 60.35% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8892 | 88.92% |
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 | 94.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.22% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.10% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.12% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.20% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.83% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.73% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.22% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.93% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.23% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.77% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.17% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162850567 |
| LOTUS | LTS0204082 |
| wikiData | Q105035131 |