Pseudohygrophorone B(12)
| Internal ID | 20cbcea9-4468-4253-a8d9-f0da981c2421 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,5S,6R)-5-dodecyl-4,5,6-trihydroxycyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-18(22)16(20)13-12-15(19)17(18)21/h12-13,16-17,20-22H,2-11,14H2,1H3/t16-,17-,18-/m0/s1 |
| InChI Key | LGOYOMBWODTOJH-BZSNNMDCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9363 | 93.63% |
| Caco-2 | - | 0.6421 | 64.21% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8033 | 80.33% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.6908 | 69.08% |
| P-glycoprotein inhibitior | - | 0.8679 | 86.79% |
| P-glycoprotein substrate | - | 0.6367 | 63.67% |
| CYP3A4 substrate | - | 0.5135 | 51.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.7420 | 74.20% |
| CYP2C9 inhibition | - | 0.8697 | 86.97% |
| CYP2C19 inhibition | - | 0.8058 | 80.58% |
| CYP2D6 inhibition | - | 0.8813 | 88.13% |
| CYP1A2 inhibition | - | 0.8247 | 82.47% |
| CYP2C8 inhibition | - | 0.9269 | 92.69% |
| CYP inhibitory promiscuity | - | 0.9556 | 95.56% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8371 | 83.71% |
| Skin irritation | + | 0.5670 | 56.70% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5298 | 52.98% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6169 | 61.69% |
| skin sensitisation | - | 0.5713 | 57.13% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7246 | 72.46% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7184 | 71.84% |
| Acute Oral Toxicity (c) | III | 0.6596 | 65.96% |
| Estrogen receptor binding | + | 0.6335 | 63.35% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7586 | 75.86% |
| Glucocorticoid receptor binding | + | 0.5940 | 59.40% |
| Aromatase binding | - | 0.7079 | 70.79% |
| PPAR gamma | + | 0.7546 | 75.46% |
| Honey bee toxicity | - | 0.9823 | 98.23% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7649 | 76.49% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 | 98.26% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.07% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.83% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.56% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.04% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.00% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.34% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132916337 |
| LOTUS | LTS0004080 |
| wikiData | Q105151502 |