(E,5S)-11-hydroxy-5-propan-2-ylundec-6-ene-2,8-dione
| Internal ID | e1111a55-0bbf-43c6-a970-cd96536c2582 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E,5S)-11-hydroxy-5-propan-2-ylundec-6-ene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24O3/c1-11(2)13(7-6-12(3)16)8-9-14(17)5-4-10-15/h8-9,11,13,15H,4-7,10H2,1-3H3/b9-8+/t13-/m1/s1 |
| InChI Key | ASCLICZKBLRYKI-MMQHEFTJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H24O3 |
| Molecular Weight | 240.34 g/mol |
| Exact Mass | 240.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7548 | 75.48% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6153 | 61.53% |
| P-glycoprotein inhibitior | - | 0.9486 | 94.86% |
| P-glycoprotein substrate | - | 0.7953 | 79.53% |
| CYP3A4 substrate | - | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.6642 | 66.42% |
| CYP2C9 inhibition | - | 0.9000 | 90.00% |
| CYP2C19 inhibition | - | 0.9217 | 92.17% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.7468 | 74.68% |
| CYP2C8 inhibition | - | 0.9550 | 95.50% |
| CYP inhibitory promiscuity | - | 0.9583 | 95.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.7596 | 75.96% |
| Eye corrosion | + | 0.4683 | 46.83% |
| Eye irritation | - | 0.7178 | 71.78% |
| Skin irritation | + | 0.5786 | 57.86% |
| Skin corrosion | - | 0.8332 | 83.32% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6090 | 60.90% |
| skin sensitisation | + | 0.6488 | 64.88% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.9497 | 94.97% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5560 | 55.60% |
| Acute Oral Toxicity (c) | III | 0.5736 | 57.36% |
| Estrogen receptor binding | - | 0.7300 | 73.00% |
| Androgen receptor binding | - | 0.8710 | 87.10% |
| Thyroid receptor binding | - | 0.5967 | 59.67% |
| Glucocorticoid receptor binding | - | 0.5466 | 54.66% |
| Aromatase binding | - | 0.9108 | 91.08% |
| PPAR gamma | - | 0.7572 | 75.72% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.5102 | 51.02% |
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 | 94.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.17% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.55% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.32% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.05% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.17% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.00% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.23% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591537 |
| LOTUS | LTS0006422 |
| wikiData | Q104917742 |