(1S,2R,4R,5S)-14-deoxy-aspergiketone
| Internal ID | a8f52263-856e-42ee-8fd5-8c86e349632d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,2R,4S,5S)-1-hydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9(2)7-13-14(16)11(4)12-8-15(13,17)6-5-10(12)3/h7,11-13,17H,3,5-6,8H2,1-2,4H3/t11-,12+,13-,15-/m0/s1 |
| InChI Key | UOXPJXAZWFSKHE-XFMPKHEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1S,2R,4S,5S)-1-hydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one |
| (1S,2R,4S,5S)-1-hydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo(3.3.1)nonan-3-one |
| RefChem:68410 |
| CHEBI:218379 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5354 | 53.54% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7071 | 70.71% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.8803 | 88.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9084 | 90.84% |
| P-glycoprotein inhibitior | - | 0.9223 | 92.23% |
| P-glycoprotein substrate | - | 0.8770 | 87.70% |
| CYP3A4 substrate | + | 0.5658 | 56.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.8354 | 83.54% |
| CYP2C9 inhibition | - | 0.8638 | 86.38% |
| CYP2C19 inhibition | - | 0.7357 | 73.57% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.8620 | 86.20% |
| CYP2C8 inhibition | - | 0.9400 | 94.00% |
| CYP inhibitory promiscuity | - | 0.9245 | 92.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5493 | 54.93% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.5197 | 51.97% |
| Skin irritation | + | 0.5462 | 54.62% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6488 | 64.88% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | + | 0.6470 | 64.70% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5708 | 57.08% |
| Acute Oral Toxicity (c) | I | 0.5577 | 55.77% |
| Estrogen receptor binding | - | 0.7272 | 72.72% |
| Androgen receptor binding | - | 0.5893 | 58.93% |
| Thyroid receptor binding | - | 0.6165 | 61.65% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7083 | 70.83% |
| PPAR gamma | - | 0.7206 | 72.06% |
| Honey bee toxicity | - | 0.6949 | 69.49% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 95.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.20% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.02% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.24% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.89% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.97% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.69% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.26% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 146684448 |
| LOTUS | LTS0176367 |
| wikiData | Q105276621 |