(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-1,2,3,7-tetrahydroinden-4-one
| Internal ID | a725fed0-111e-496b-9653-3bc081d29d93 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-1,2,3,7-tetrahydroinden-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O2/c1-11-9-15(4)7-6-8-16(15,5)13(17)12(11)10-14(2,3)18/h18H,6-10H2,1-5H3/t15-,16-/m1/s1 |
| InChI Key | WZZYQRAVLUJPDZ-HZPDHXFCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26O2 |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9475 | 94.75% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5891 | 58.91% |
| OATP2B1 inhibitior | - | 0.8441 | 84.41% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8108 | 81.08% |
| P-glycoprotein inhibitior | - | 0.9157 | 91.57% |
| P-glycoprotein substrate | - | 0.9319 | 93.19% |
| CYP3A4 substrate | + | 0.5203 | 52.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.8278 | 82.78% |
| CYP2C9 inhibition | - | 0.9488 | 94.88% |
| CYP2C19 inhibition | - | 0.9451 | 94.51% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8961 | 89.61% |
| CYP2C8 inhibition | - | 0.9260 | 92.60% |
| CYP inhibitory promiscuity | - | 0.8633 | 86.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5986 | 59.86% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.7206 | 72.06% |
| Skin irritation | + | 0.7377 | 73.77% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | + | 0.5092 | 50.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5674 | 56.74% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5836 | 58.36% |
| skin sensitisation | + | 0.7773 | 77.73% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5742 | 57.42% |
| Acute Oral Toxicity (c) | III | 0.5470 | 54.70% |
| Estrogen receptor binding | - | 0.8119 | 81.19% |
| Androgen receptor binding | - | 0.5285 | 52.85% |
| Thyroid receptor binding | - | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | - | 0.7072 | 70.72% |
| Aromatase binding | - | 0.6708 | 67.08% |
| PPAR gamma | - | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.9627 | 96.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9681 | 96.81% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.99% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.97% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.26% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.81% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.12% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.09% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25156424 |
| LOTUS | LTS0187861 |
| wikiData | Q105323736 |