1-O-acetyl hygrophorone E10
| Internal ID | 275cfc51-fdb8-428d-8241-7ba642222427 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Alpha-hydroxy ketones |
| IUPAC Name | [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O5/c1-3-4-5-6-7-8-9-10-11-15(20)18(22)16(21)12-13-17(18)23-14(2)19/h12-13,16-17,21-22H,3-11H2,1-2H3/t16-,17?,18+/m1/s1 |
| InChI Key | CILVORWQHUXLRE-BLAYRMRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O5 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| [(4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate |
| ((4R,5S)-4,5-dihydroxy-5-undecanoylcyclopent-2-en-1-yl) acetate |
| RefChem:76667 |
| (4R,5S)-4,5-Dihydroxy-5-undecanoylcyclopent-2-en-1-yl acetic acid |
| CHEBI:204102 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9260 | 92.60% |
| Caco-2 | - | 0.6468 | 64.68% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8725 | 87.25% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5189 | 51.89% |
| P-glycoprotein inhibitior | - | 0.7553 | 75.53% |
| P-glycoprotein substrate | - | 0.7558 | 75.58% |
| CYP3A4 substrate | + | 0.5658 | 56.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.7880 | 78.80% |
| CYP2C9 inhibition | - | 0.8488 | 84.88% |
| CYP2C19 inhibition | - | 0.7414 | 74.14% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.7428 | 74.28% |
| CYP2C8 inhibition | - | 0.8704 | 87.04% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9123 | 91.23% |
| Carcinogenicity (trinary) | Non-required | 0.6754 | 67.54% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8195 | 81.95% |
| Skin irritation | - | 0.5784 | 57.84% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6724 | 67.24% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6149 | 61.49% |
| skin sensitisation | - | 0.8019 | 80.19% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5462 | 54.62% |
| Acute Oral Toxicity (c) | II | 0.3455 | 34.55% |
| Estrogen receptor binding | + | 0.7133 | 71.33% |
| Androgen receptor binding | - | 0.6478 | 64.78% |
| Thyroid receptor binding | + | 0.5684 | 56.84% |
| Glucocorticoid receptor binding | + | 0.7417 | 74.17% |
| Aromatase binding | - | 0.6960 | 69.60% |
| PPAR gamma | + | 0.5696 | 56.96% |
| Honey bee toxicity | - | 0.8483 | 84.83% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8278 | 82.78% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.72% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.80% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.43% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.91% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.23% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.93% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.54% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.95% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.11% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.59% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.92% | 83.82% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.52% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.51% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.30% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.04% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.58% | 91.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.19% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11313400 |
| LOTUS | LTS0186142 |
| wikiData | Q77383794 |