6,7,11-trihydroxy-3,7,11-trimethyl-1-(1H-pyrrol-2-yl)dodeca-2,4,9-trien-1-one
| Internal ID | 93cb4370-83dd-40db-b6da-6d958d6be5cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6,7,11-trihydroxy-3,7,11-trimethyl-1-(1H-pyrrol-2-yl)dodeca-2,4,9-trien-1-one |
| SMILES (Canonical) | CC(=CC(=O)C1=CC=CN1)C=CC(C(C)(CC=CC(C)(C)O)O)O |
| SMILES (Isomeric) | CC(=CC(=O)C1=CC=CN1)C=CC(C(C)(CC=CC(C)(C)O)O)O |
| InChI | InChI=1S/C19H27NO4/c1-14(13-16(21)15-7-5-12-20-15)8-9-17(22)19(4,24)11-6-10-18(2,3)23/h5-10,12-13,17,20,22-24H,11H2,1-4H3 |
| InChI Key | FJVNCXLLXBWKOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H27NO4 |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 93.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.6057 | 60.57% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4573 | 45.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9271 | 92.71% |
| P-glycoprotein inhibitior | - | 0.8213 | 82.13% |
| P-glycoprotein substrate | - | 0.6682 | 66.82% |
| CYP3A4 substrate | + | 0.5594 | 55.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.8192 | 81.92% |
| CYP2C9 inhibition | - | 0.6638 | 66.38% |
| CYP2C19 inhibition | - | 0.6926 | 69.26% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | - | 0.6837 | 68.37% |
| CYP2C8 inhibition | - | 0.7153 | 71.53% |
| CYP inhibitory promiscuity | - | 0.5655 | 56.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5460 | 54.60% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9668 | 96.68% |
| Skin irritation | - | 0.7297 | 72.97% |
| Skin corrosion | - | 0.8867 | 88.67% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3924 | 39.24% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6518 | 65.18% |
| skin sensitisation | - | 0.7034 | 70.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8570 | 85.70% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | - | 0.6903 | 69.03% |
| Thyroid receptor binding | + | 0.8054 | 80.54% |
| Glucocorticoid receptor binding | + | 0.6842 | 68.42% |
| Aromatase binding | + | 0.7761 | 77.61% |
| PPAR gamma | + | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.8861 | 88.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.19% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.44% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 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 | 163061611 |
| LOTUS | LTS0192226 |
| wikiData | Q103819068 |