Pterosin E
| Internal ID | a62a6ec9-24f8-4539-80d0-d33e74789fff |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]acetic acid |
| SMILES (Canonical) | CC1CC2=C(C1=O)C(=C(C(=C2)C)CC(=O)O)C |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CC(=O)O)C |
| InChI | InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m1/s1 |
| InChI Key | UYEZJDNVWNIIKS-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O3 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 52528-78-6 |
| (R)-2,4,6-Trimethyl-3-oxo-2,3-Dihydro-1H-indene-5-acetic acid |
| 1H-Indene-5-acetic acid, 2,3-dihydro-2,4,6-trimethyl-3-oxo-, (R)- |
| DTXSID70966962 |
| CHEBI:192053 |
| 2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]acetic acid |
| (2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8747 | 87.47% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7242 | 72.42% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9048 | 90.48% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8653 | 86.53% |
| P-glycoprotein inhibitior | - | 0.9671 | 96.71% |
| P-glycoprotein substrate | - | 0.8720 | 87.20% |
| CYP3A4 substrate | - | 0.5872 | 58.72% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.9617 | 96.17% |
| CYP2C9 inhibition | - | 0.9506 | 95.06% |
| CYP2C19 inhibition | - | 0.9784 | 97.84% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.7423 | 74.23% |
| CYP2C8 inhibition | - | 0.9420 | 94.20% |
| CYP inhibitory promiscuity | - | 0.9758 | 97.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7813 | 78.13% |
| Carcinogenicity (trinary) | Non-required | 0.6886 | 68.86% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | + | 0.7965 | 79.65% |
| Skin irritation | - | 0.5142 | 51.42% |
| Skin corrosion | - | 0.8899 | 88.99% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7549 | 75.49% |
| Micronuclear | - | 0.8226 | 82.26% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5600 | 56.00% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9183 | 91.83% |
| Acute Oral Toxicity (c) | III | 0.7113 | 71.13% |
| Estrogen receptor binding | - | 0.8231 | 82.31% |
| Androgen receptor binding | - | 0.5931 | 59.31% |
| Thyroid receptor binding | - | 0.8296 | 82.96% |
| Glucocorticoid receptor binding | - | 0.8159 | 81.59% |
| Aromatase binding | - | 0.8685 | 86.85% |
| PPAR gamma | - | 0.6838 | 68.38% |
| Honey bee toxicity | - | 0.9792 | 97.92% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9730 | 97.30% |
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 | 97.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.41% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.92% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.16% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.58% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.42% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.85% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.73% | 85.14% |
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compound!
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