8,11-Dihydroxy-8-(hydroxymethyl)-5-propan-2-ylundec-6-en-2-one
| Internal ID | 3093035b-3cb9-4c1d-9220-715c85f735db |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 8,11-dihydroxy-8-(hydroxymethyl)-5-propan-2-ylundec-6-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O4/c1-12(2)14(6-5-13(3)18)7-9-15(19,11-17)8-4-10-16/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3 |
| InChI Key | NJWSYBDDTXJWEX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H28O4 |
| Molecular Weight | 272.38 g/mol |
| Exact Mass | 272.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9203 | 92.03% |
| Caco-2 | - | 0.5570 | 55.70% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7960 | 79.60% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | + | 0.6110 | 61.10% |
| P-glycoprotein inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein substrate | - | 0.7712 | 77.12% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.7595 | 75.95% |
| CYP2C9 inhibition | - | 0.8460 | 84.60% |
| CYP2C19 inhibition | - | 0.8901 | 89.01% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.7684 | 76.84% |
| CYP2C8 inhibition | - | 0.8908 | 89.08% |
| CYP inhibitory promiscuity | - | 0.9596 | 95.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.7676 | 76.76% |
| Eye corrosion | - | 0.9458 | 94.58% |
| Eye irritation | - | 0.8245 | 82.45% |
| Skin irritation | - | 0.7054 | 70.54% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5062 | 50.62% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6682 | 66.82% |
| skin sensitisation | + | 0.5189 | 51.89% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8275 | 82.75% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5338 | 53.38% |
| Acute Oral Toxicity (c) | IV | 0.5239 | 52.39% |
| Estrogen receptor binding | - | 0.6112 | 61.12% |
| Androgen receptor binding | - | 0.8465 | 84.65% |
| Thyroid receptor binding | + | 0.6286 | 62.86% |
| Glucocorticoid receptor binding | + | 0.6020 | 60.20% |
| Aromatase binding | - | 0.7203 | 72.03% |
| PPAR gamma | - | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7865 | 78.65% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.23% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.99% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.98% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.76% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.60% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.95% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.92% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.86% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.35% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.30% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163094669 |
| LOTUS | LTS0099219 |
| wikiData | Q104172568 |