15-Acetylirciformonin B
| Internal ID | 40b59993-24f6-495e-93bf-0eb1100e7066 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(26)15-18(2)8-9-22(29-19(3)25)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1 |
| InChI Key | QBMTWQFCLDXOKN-PRBWFTGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEBI:69462 |
| CHEMBL1823120 |
| Q27137800 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.5125 | 51.25% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7427 | 74.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7561 | 75.61% |
| OATP1B3 inhibitior | + | 0.8313 | 83.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.9709 | 97.09% |
| P-glycoprotein inhibitior | + | 0.6968 | 69.68% |
| P-glycoprotein substrate | - | 0.5254 | 52.54% |
| CYP3A4 substrate | + | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.5749 | 57.49% |
| CYP2C9 inhibition | - | 0.7472 | 74.72% |
| CYP2C19 inhibition | - | 0.6953 | 69.53% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.6508 | 65.08% |
| CYP2C8 inhibition | + | 0.5221 | 52.21% |
| CYP inhibitory promiscuity | - | 0.8840 | 88.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8839 | 88.39% |
| Carcinogenicity (trinary) | Non-required | 0.5511 | 55.11% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9554 | 95.54% |
| Skin irritation | + | 0.4948 | 49.48% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7034 | 70.34% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5987 | 59.87% |
| skin sensitisation | - | 0.7872 | 78.72% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5958 | 59.58% |
| Acute Oral Toxicity (c) | III | 0.5573 | 55.73% |
| Estrogen receptor binding | + | 0.7395 | 73.95% |
| Androgen receptor binding | + | 0.5943 | 59.43% |
| Thyroid receptor binding | + | 0.5362 | 53.62% |
| Glucocorticoid receptor binding | + | 0.6402 | 64.02% |
| Aromatase binding | + | 0.6338 | 63.38% |
| PPAR gamma | + | 0.6636 | 66.36% |
| Honey bee toxicity | - | 0.8022 | 80.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 98.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.90% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.47% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.91% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.04% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.76% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.90% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.01% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54669794 |
| LOTUS | LTS0138440 |
| wikiData | Q27137800 |