(3E,7R,8E,10S,13R)-14-hydroxy-7-methoxy-3,7,13-trimethyl-10-propan-2-yltetradeca-3,8-dienal
| Internal ID | a1fb6492-6f6c-45eb-b281-c949ad80b0e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3E,7R,8E,10S,13R)-14-hydroxy-7-methoxy-3,7,13-trimethyl-10-propan-2-yltetradeca-3,8-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O3/c1-17(2)20(10-9-19(4)16-23)11-14-21(5,24-6)13-7-8-18(3)12-15-22/h8,11,14-15,17,19-20,23H,7,9-10,12-13,16H2,1-6H3/b14-11+,18-8+/t19-,20-,21-/m1/s1 |
| InChI Key | UNLPVMAVCONZJN-AIAMNFFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O3 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7132 | 71.32% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8420 | 84.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6041 | 60.41% |
| BSEP inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein inhibitior | - | 0.6369 | 63.69% |
| P-glycoprotein substrate | - | 0.6085 | 60.85% |
| CYP3A4 substrate | + | 0.5815 | 58.15% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8290 | 82.90% |
| CYP3A4 inhibition | - | 0.8089 | 80.89% |
| CYP2C9 inhibition | - | 0.6890 | 68.90% |
| CYP2C19 inhibition | - | 0.8189 | 81.89% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.7724 | 77.24% |
| CYP2C8 inhibition | - | 0.8048 | 80.48% |
| CYP inhibitory promiscuity | - | 0.8127 | 81.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6723 | 67.23% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9079 | 90.79% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.6228 | 62.28% |
| Skin corrosion | - | 0.9867 | 98.67% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8861 | 88.61% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6804 | 68.04% |
| skin sensitisation | + | 0.6062 | 60.62% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8053 | 80.53% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.8622 | 86.22% |
| Acute Oral Toxicity (c) | IV | 0.5531 | 55.31% |
| Estrogen receptor binding | + | 0.6941 | 69.41% |
| Androgen receptor binding | - | 0.8650 | 86.50% |
| Thyroid receptor binding | + | 0.7282 | 72.82% |
| Glucocorticoid receptor binding | + | 0.6884 | 68.84% |
| Aromatase binding | + | 0.6088 | 60.88% |
| PPAR gamma | + | 0.5647 | 56.47% |
| Honey bee toxicity | - | 0.6972 | 69.72% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8343 | 83.43% |
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 | 91.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.36% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.26% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.25% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.73% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.72% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.26% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.93% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.19% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.46% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.22% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.74% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.54% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.94% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.90% | 85.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.43% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 102067960 |
| LOTUS | LTS0273415 |
| wikiData | Q105276044 |