(2E,8E,10Z)-6,7-dihydroxy-2,6,10-trimethyl-12-oxo-12-(1H-pyrrol-2-yl)dodeca-2,8,10-trienal
| Internal ID | 80d76889-5a7c-441a-8e18-28a8f60bde0a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,8E,10Z)-6,7-dihydroxy-2,6,10-trimethyl-12-oxo-12-(1H-pyrrol-2-yl)dodeca-2,8,10-trienal |
| SMILES (Canonical) | CC(=CCCC(C)(C(C=CC(=CC(=O)C1=CC=CN1)C)O)O)C=O |
| SMILES (Isomeric) | C/C(=C\CCC(C)(C(/C=C/C(=C\C(=O)C1=CC=CN1)/C)O)O)/C=O |
| InChI | InChI=1S/C19H25NO4/c1-14(12-17(22)16-7-5-11-20-16)8-9-18(23)19(3,24)10-4-6-15(2)13-21/h5-9,11-13,18,20,23-24H,4,10H2,1-3H3/b9-8+,14-12-,15-6+ |
| InChI Key | UUEGKBXDGVAPLG-SWFQEARZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO4 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 90.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9569 | 95.69% |
| Caco-2 | - | 0.6476 | 64.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3851 | 38.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8969 | 89.69% |
| P-glycoprotein inhibitior | - | 0.7409 | 74.09% |
| P-glycoprotein substrate | - | 0.5874 | 58.74% |
| CYP3A4 substrate | + | 0.5494 | 54.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.7408 | 74.08% |
| CYP2C9 inhibition | - | 0.6683 | 66.83% |
| CYP2C19 inhibition | - | 0.7167 | 71.67% |
| CYP2D6 inhibition | - | 0.8681 | 86.81% |
| CYP1A2 inhibition | - | 0.5327 | 53.27% |
| CYP2C8 inhibition | - | 0.6499 | 64.99% |
| CYP inhibitory promiscuity | - | 0.7348 | 73.48% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | - | 0.6975 | 69.75% |
| Skin corrosion | - | 0.8885 | 88.85% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6421 | 64.21% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6677 | 66.77% |
| skin sensitisation | - | 0.7588 | 75.88% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8631 | 86.31% |
| Acute Oral Toxicity (c) | III | 0.5779 | 57.79% |
| Estrogen receptor binding | + | 0.6558 | 65.58% |
| Androgen receptor binding | - | 0.7287 | 72.87% |
| Thyroid receptor binding | + | 0.6732 | 67.32% |
| Glucocorticoid receptor binding | + | 0.6567 | 65.67% |
| Aromatase binding | + | 0.5901 | 59.01% |
| PPAR gamma | + | 0.5742 | 57.42% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4262 | 42.62% |
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 | 98.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.00% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.45% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.19% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584970 |
| LOTUS | LTS0117778 |
| wikiData | Q105279265 |