(2S-trans)-6-(2-Chloroethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-1H-inden-1-one
| Internal ID | 62835e33-47c8-4e66-b8ee-41f135b48a1f |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | (2S,3S)-6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one |
| SMILES (Canonical) | CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCCl)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCCl)C)O |
| InChI | InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3/t9-,13-/m0/s1 |
| InChI Key | QKHXGZXWZRQICQ-ZANVPECISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H17ClO2 |
| Molecular Weight | 252.73 g/mol |
| Exact Mass | 252.0917075 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (2S,3S)-Pterosin J |
| 41411-02-3 |
| (2S-trans)-6-(2-Chloroethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-1H-inden-1-one |
| 1H-Inden-1-one, 6-(2-chloroethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-, (2S-trans)- |
| 6-(2-Chloroethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-1H-inden-1-one (2S-trans)- |
| DTXSID30194340 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8612 | 86.12% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7441 | 74.41% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8537 | 85.37% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8485 | 84.85% |
| P-glycoprotein inhibitior | - | 0.9351 | 93.51% |
| P-glycoprotein substrate | - | 0.8590 | 85.90% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7818 | 78.18% |
| CYP3A4 inhibition | - | 0.8996 | 89.96% |
| CYP2C9 inhibition | - | 0.8295 | 82.95% |
| CYP2C19 inhibition | - | 0.6800 | 68.00% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | + | 0.8172 | 81.72% |
| CYP2C8 inhibition | - | 0.8162 | 81.62% |
| CYP inhibitory promiscuity | - | 0.8753 | 87.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7144 | 71.44% |
| Carcinogenicity (trinary) | Non-required | 0.6615 | 66.15% |
| Eye corrosion | - | 0.8687 | 86.87% |
| Eye irritation | - | 0.5482 | 54.82% |
| Skin irritation | + | 0.5066 | 50.66% |
| Skin corrosion | - | 0.6876 | 68.76% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8151 | 81.51% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.6382 | 63.82% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5947 | 59.47% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5776 | 57.76% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | - | 0.5996 | 59.96% |
| Androgen receptor binding | - | 0.6086 | 60.86% |
| Thyroid receptor binding | + | 0.5928 | 59.28% |
| Glucocorticoid receptor binding | - | 0.5890 | 58.90% |
| Aromatase binding | - | 0.8710 | 87.10% |
| PPAR gamma | + | 0.5862 | 58.62% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9094 | 90.94% |
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 | 93.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 90.53% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.79% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.61% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.89% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.94% | 96.43% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.81% | 97.21% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.16% | 86.00% |
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