(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one
| Internal ID | 3ba765ae-3da8-4140-ac9c-8bfb87c30c92 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-6-(2-oxopropyl)-1,2,3,7-tetrahydroinden-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O3/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15(20)14(13)11-16(2,3)21/h21H,6-11H2,1-5H3/t17-,18-/m1/s1 |
| InChI Key | GDDHSNYWKRZZQI-QZTJIDSGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O3 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8965 | 89.65% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7569 | 75.69% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6823 | 68.23% |
| P-glycoprotein inhibitior | - | 0.8843 | 88.43% |
| P-glycoprotein substrate | - | 0.8476 | 84.76% |
| CYP3A4 substrate | + | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.7581 | 75.81% |
| CYP2C9 inhibition | - | 0.9051 | 90.51% |
| CYP2C19 inhibition | - | 0.9619 | 96.19% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.9512 | 95.12% |
| CYP2C8 inhibition | - | 0.8590 | 85.90% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.5772 | 57.72% |
| Skin irritation | + | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.5008 | 50.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | + | 0.6482 | 64.82% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6859 | 68.59% |
| Acute Oral Toxicity (c) | III | 0.5252 | 52.52% |
| Estrogen receptor binding | + | 0.5662 | 56.62% |
| Androgen receptor binding | - | 0.5281 | 52.81% |
| Thyroid receptor binding | - | 0.4893 | 48.93% |
| Glucocorticoid receptor binding | + | 0.5530 | 55.30% |
| Aromatase binding | - | 0.5354 | 53.54% |
| PPAR gamma | - | 0.5387 | 53.87% |
| Honey bee toxicity | - | 0.9423 | 94.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 95.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.62% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.59% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.77% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25156428 |
| LOTUS | LTS0117090 |
| wikiData | Q105006666 |