Gallicynoic Acid E
| Internal ID | c7172d2c-7499-4998-9de8-4f444dc4b150 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (Z)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7- |
| InChI Key | IRDUBXGVWQSMKQ-YFHOEESVSA-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) | 98.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| (Z)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid |
| Gallicynoate e |
| RefChem:142178 |
| CHEBI:225410 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9020 | 90.20% |
| Caco-2 | - | 0.5819 | 58.19% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6489 | 64.89% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9181 | 91.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.9198 | 91.98% |
| P-glycoprotein inhibitior | - | 0.8421 | 84.21% |
| P-glycoprotein substrate | - | 0.7749 | 77.49% |
| CYP3A4 substrate | - | 0.5108 | 51.08% |
| CYP2C9 substrate | + | 0.6040 | 60.40% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.6578 | 65.78% |
| CYP2C9 inhibition | - | 0.8114 | 81.14% |
| CYP2C19 inhibition | - | 0.8171 | 81.71% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | + | 0.5832 | 58.32% |
| CYP2C8 inhibition | - | 0.8483 | 84.83% |
| CYP inhibitory promiscuity | - | 0.8119 | 81.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8220 | 82.20% |
| Carcinogenicity (trinary) | Non-required | 0.7250 | 72.50% |
| Eye corrosion | - | 0.8651 | 86.51% |
| Eye irritation | - | 0.8848 | 88.48% |
| Skin irritation | - | 0.6114 | 61.14% |
| Skin corrosion | - | 0.7663 | 76.63% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4017 | 40.17% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.7605 | 76.05% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8304 | 83.04% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6089 | 60.89% |
| Acute Oral Toxicity (c) | III | 0.4238 | 42.38% |
| Estrogen receptor binding | + | 0.6436 | 64.36% |
| Androgen receptor binding | - | 0.5162 | 51.62% |
| Thyroid receptor binding | + | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | - | 0.5263 | 52.63% |
| Aromatase binding | - | 0.7474 | 74.74% |
| PPAR gamma | + | 0.8070 | 80.70% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9610 | 96.10% |
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 | 98.18% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.33% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.79% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.50% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.48% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.51% | 99.35% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.77% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.49% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.69% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.07% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.43% | 97.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.30% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.21% | 96.47% |
| CHEMBL268 | P43235 | Cathepsin K | 82.29% | 96.85% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.99% | 85.94% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.93% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.90% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.52% | 91.81% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.18% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.68% | 92.86% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24800366 |
| LOTUS | LTS0026299 |
| wikiData | Q77510387 |