Epipterosin L
| Internal ID | 7bf6229b-c551-471c-9309-9a6fb5b7b580 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | (2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2O)(C)CO |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@]([C@@H]2O)(C)CO |
| InChI | InChI=1S/C15H20O4/c1-8-6-11-12(9(2)10(8)4-5-16)14(19)15(3,7-17)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-,15+/m1/s1 |
| InChI Key | OOAFRMHKOSBPID-HIFRSBDPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 52611-75-3 |
| (2S,3R)-3-HYDROXY-6-(2-HYDROXYETHYL)-2-(HYDROXYMETHYL)-2,5,7-TRIMETHYL-3H-INDEN-1-ONE |
| DTXSID901115554 |
| 1H-Inden-1-one, 2,3-dihydro-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-, (2S-trans)-; (2S,3R)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one |
| AKOS032961781 |
| (2S,3R)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.7659 | 76.59% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6131 | 61.31% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7733 | 77.33% |
| BSEP inhibitior | - | 0.8520 | 85.20% |
| P-glycoprotein inhibitior | - | 0.9181 | 91.81% |
| P-glycoprotein substrate | - | 0.7536 | 75.36% |
| CYP3A4 substrate | + | 0.5421 | 54.21% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.8246 | 82.46% |
| CYP2C9 inhibition | - | 0.8256 | 82.56% |
| CYP2C19 inhibition | - | 0.8936 | 89.36% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.5473 | 54.73% |
| CYP2C8 inhibition | - | 0.6665 | 66.65% |
| CYP inhibitory promiscuity | - | 0.9320 | 93.20% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6409 | 64.09% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | + | 0.6242 | 62.42% |
| Skin irritation | - | 0.6782 | 67.82% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7309 | 73.09% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6212 | 62.12% |
| skin sensitisation | - | 0.7763 | 77.63% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5605 | 56.05% |
| Acute Oral Toxicity (c) | III | 0.7258 | 72.58% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.4887 | 48.87% |
| Thyroid receptor binding | + | 0.6582 | 65.82% |
| Glucocorticoid receptor binding | + | 0.6364 | 63.64% |
| Aromatase binding | - | 0.7892 | 78.92% |
| PPAR gamma | - | 0.5404 | 54.04% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7431 | 74.31% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.00% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 90.65% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.46% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.68% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.43% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.15% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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