Irciformonin B
| Internal ID | 38327e2a-f0c3-4ae7-a31b-f868d2a20351 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-16(5-4-6-18-10-12-26-15-18)13-19(23)14-17(2)7-8-20(24)22(3)11-9-21(25)27-22/h5,10,12,14-15,19-20,23-24H,4,6-9,11,13H2,1-3H3/b16-5+,17-14+/t19-,20+,22-/m0/s1 |
| InChI Key | RUOCTYFLHGRTMP-LKYGDWGJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| (5S)-5-((1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl)-5-methyloxolan-2-one |
| (5S)-5-((1R,4E,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl)-5-methyloxolan-2-one |
| (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one |
| (5S)-5-[(1R,4E,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one |
| RefChem:148690 |
| CHEMBL1823118 |
| CHEBI:69460 |
| Q27137798 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | - | 0.5675 | 56.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6430 | 64.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7484 | 74.84% |
| OATP1B3 inhibitior | + | 0.9048 | 90.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8300 | 83.00% |
| P-glycoprotein inhibitior | - | 0.5156 | 51.56% |
| P-glycoprotein substrate | - | 0.5294 | 52.94% |
| CYP3A4 substrate | + | 0.6617 | 66.17% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8238 | 82.38% |
| CYP3A4 inhibition | - | 0.6778 | 67.78% |
| CYP2C9 inhibition | - | 0.7955 | 79.55% |
| CYP2C19 inhibition | - | 0.7044 | 70.44% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | - | 0.7021 | 70.21% |
| CYP2C8 inhibition | - | 0.5779 | 57.79% |
| CYP inhibitory promiscuity | - | 0.8814 | 88.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.5163 | 51.63% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.5306 | 53.06% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4226 | 42.26% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7650 | 76.50% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4672 | 46.72% |
| Acute Oral Toxicity (c) | III | 0.5004 | 50.04% |
| Estrogen receptor binding | + | 0.6654 | 66.54% |
| Androgen receptor binding | - | 0.4901 | 49.01% |
| Thyroid receptor binding | + | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | + | 0.6892 | 68.92% |
| Aromatase binding | + | 0.7073 | 70.73% |
| PPAR gamma | + | 0.7072 | 70.72% |
| Honey bee toxicity | - | 0.7981 | 79.81% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.76% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.87% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.04% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.38% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.55% | 92.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54669792 |
| LOTUS | LTS0222782 |
| wikiData | Q27137798 |