1,4-di-O-acetyl hygrophorone E14
| Internal ID | 34e6c383-9d28-4205-9394-365999af59d5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate |
| SMILES (Canonical) | CCCCCCCCCCCCCCC(=O)C1(C(C=CC1OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC(=O)C1([C@@H](C=CC1OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)24(28)22(29-19(2)25)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3/t22-,23?,24?/m1/s1 |
| InChI Key | GBSJJHOHZCOVQW-ZKMFCFPVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H40O6 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.6598 | 65.98% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8303 | 83.03% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6119 | 61.19% |
| P-glycoprotein inhibitior | - | 0.4798 | 47.98% |
| P-glycoprotein substrate | - | 0.8633 | 86.33% |
| CYP3A4 substrate | + | 0.5418 | 54.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| 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 | - | 0.8748 | 87.48% |
| 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 | - | 0.7787 | 77.87% |
| 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 | - | 0.5581 | 55.81% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | - | 0.7917 | 79.17% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5481 | 54.81% |
| Acute Oral Toxicity (c) | II | 0.4018 | 40.18% |
| Estrogen receptor binding | + | 0.6900 | 69.00% |
| Androgen receptor binding | - | 0.5733 | 57.33% |
| Thyroid receptor binding | - | 0.6086 | 60.86% |
| Glucocorticoid receptor binding | + | 0.6127 | 61.27% |
| Aromatase binding | - | 0.5831 | 58.31% |
| PPAR gamma | + | 0.6084 | 60.84% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.8218 | 82.18% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.32% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.04% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.34% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.64% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.51% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.19% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.21% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.04% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.89% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.81% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.65% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.88% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.44% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.41% | 90.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.07% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.03% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
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 | 11396156 |
| LOTUS | LTS0123257 |
| wikiData | Q77386678 |