(6E,10E)-12-(3-formyl-2,4,5-trihydroxyphenyl)-2,6,10-trimethyldodeca-6,10-dienoic acid
| Internal ID | 8af007dd-ad64-4b62-8d6b-f47a6d859145 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6E,10E)-12-(3-formyl-2,4,5-trihydroxyphenyl)-2,6,10-trimethyldodeca-6,10-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-14(8-5-9-16(3)22(27)28)6-4-7-15(2)10-11-17-12-19(24)21(26)18(13-23)20(17)25/h6,10,12-13,16,24-26H,4-5,7-9,11H2,1-3H3,(H,27,28)/b14-6+,15-10+ |
| InChI Key | QNEAGEXRNPOWHW-ADKIHMAASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9059 | 90.59% |
| Caco-2 | - | 0.5939 | 59.39% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8017 | 80.17% |
| OATP2B1 inhibitior | - | 0.5736 | 57.36% |
| OATP1B1 inhibitior | + | 0.7873 | 78.73% |
| OATP1B3 inhibitior | + | 0.8702 | 87.02% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8357 | 83.57% |
| P-glycoprotein inhibitior | - | 0.6859 | 68.59% |
| P-glycoprotein substrate | - | 0.6721 | 67.21% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6018 | 60.18% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | - | 0.6679 | 66.79% |
| CYP2C9 inhibition | - | 0.5766 | 57.66% |
| CYP2C19 inhibition | + | 0.5308 | 53.08% |
| CYP2D6 inhibition | - | 0.7867 | 78.67% |
| CYP1A2 inhibition | + | 0.5515 | 55.15% |
| CYP2C8 inhibition | - | 0.7320 | 73.20% |
| CYP inhibitory promiscuity | - | 0.8793 | 87.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.7266 | 72.66% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8615 | 86.15% |
| Skin irritation | - | 0.6684 | 66.84% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6795 | 67.95% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5934 | 59.34% |
| skin sensitisation | - | 0.5500 | 55.00% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8443 | 84.43% |
| Acute Oral Toxicity (c) | III | 0.4413 | 44.13% |
| Estrogen receptor binding | + | 0.7662 | 76.62% |
| Androgen receptor binding | + | 0.6623 | 66.23% |
| Thyroid receptor binding | + | 0.6980 | 69.80% |
| Glucocorticoid receptor binding | + | 0.7304 | 73.04% |
| Aromatase binding | + | 0.6020 | 60.20% |
| PPAR gamma | + | 0.8872 | 88.72% |
| Honey bee toxicity | - | 0.9247 | 92.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.19% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.48% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.09% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.09% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.97% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.12% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.07% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.56% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.09% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.56% | 100.00% |
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 | 23425751 |
| LOTUS | LTS0267109 |
| wikiData | Q105224356 |