4,6-di-O-acetyl hygrophorone A12
| Internal ID | 22c6e5dd-1421-4de3-89af-9ff991594035 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(1R,5S)-5-(1-acetyloxytridecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-20(27-17(2)23)22(26)19(25)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20?,21-,22+/m1/s1 |
| InChI Key | PJHFOPCCHLVEMN-PDQYLBCOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H36O6 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.6359 | 63.59% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.8303 | 83.03% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7280 | 72.80% |
| P-glycoprotein inhibitior | + | 0.5739 | 57.39% |
| P-glycoprotein substrate | - | 0.6344 | 63.44% |
| CYP3A4 substrate | + | 0.5831 | 58.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9043 | 90.43% |
| CYP3A4 inhibition | - | 0.7591 | 75.91% |
| CYP2C9 inhibition | - | 0.8561 | 85.61% |
| CYP2C19 inhibition | - | 0.6703 | 67.03% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.7623 | 76.23% |
| CYP2C8 inhibition | - | 0.7956 | 79.56% |
| CYP inhibitory promiscuity | - | 0.9492 | 94.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9123 | 91.23% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8283 | 82.83% |
| Skin irritation | + | 0.5202 | 52.02% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4880 | 48.80% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7917 | 79.17% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7312 | 73.12% |
| Acute Oral Toxicity (c) | II | 0.4018 | 40.18% |
| Estrogen receptor binding | + | 0.6908 | 69.08% |
| Androgen receptor binding | - | 0.6413 | 64.13% |
| Thyroid receptor binding | - | 0.5454 | 54.54% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | - | 0.5433 | 54.33% |
| PPAR gamma | + | 0.6380 | 63.80% |
| Honey bee toxicity | - | 0.9337 | 93.37% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8176 | 81.76% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 97.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.34% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.14% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.92% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.27% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.57% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.89% | 92.86% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.01% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.75% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.37% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.51% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11176934 |
| LOTUS | LTS0241495 |
| wikiData | Q77382489 |