6-O-acetyl hygrophorone A14
| Internal ID | 2ea3c73c-69f4-449c-81e8-9e3b730a9376 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 1-[(1S,2S)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27-18(2)23)22(26)19(24)16-17-20(22)25/h16-17,19,21,24,26H,3-15H2,1-2H3/t19-,21?,22+/m0/s1 |
| InChI Key | BZLYHECXGCSJJM-KFEBLCFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H38O5 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9260 | 92.60% |
| Caco-2 | - | 0.6889 | 68.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.8725 | 87.25% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6080 | 60.80% |
| P-glycoprotein inhibitior | - | 0.5719 | 57.19% |
| P-glycoprotein substrate | - | 0.6128 | 61.28% |
| CYP3A4 substrate | + | 0.5618 | 56.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| 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 | - | 0.9251 | 92.51% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9123 | 91.23% |
| Carcinogenicity (trinary) | Non-required | 0.6754 | 67.54% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8132 | 81.32% |
| Skin irritation | - | 0.5784 | 57.84% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4363 | 43.63% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5462 | 54.62% |
| skin sensitisation | - | 0.8019 | 80.19% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6613 | 66.13% |
| Acute Oral Toxicity (c) | II | 0.3455 | 34.55% |
| Estrogen receptor binding | + | 0.6532 | 65.32% |
| Androgen receptor binding | - | 0.6770 | 67.70% |
| Thyroid receptor binding | + | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.7030 | 70.30% |
| Aromatase binding | - | 0.6531 | 65.31% |
| PPAR gamma | + | 0.6038 | 60.38% |
| Honey bee toxicity | - | 0.9516 | 95.16% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7976 | 79.76% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.91% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.81% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.20% | 97.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.16% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.96% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.45% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.39% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.28% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.95% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.10% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585519 |
| LOTUS | LTS0263740 |
| wikiData | Q77424335 |