Gallicynoic Acid F
| Internal ID | b9f7c2b0-0a1a-4ae5-a2ce-0f03fae604ae |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 9,10,11,14-tetrahydroxyoctadec-12-ynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O6/c1-2-3-9-14(19)12-13-16(21)18(24)15(20)10-7-5-4-6-8-11-17(22)23/h14-16,18-21,24H,2-11H2,1H3,(H,22,23) |
| InChI Key | DTCUTCQYZMBUDK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32O6 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7318 | 73.18% |
| Caco-2 | - | 0.7332 | 73.32% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7303 | 73.03% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9027 | 90.27% |
| P-glycoprotein inhibitior | - | 0.8548 | 85.48% |
| P-glycoprotein substrate | - | 0.7655 | 76.55% |
| CYP3A4 substrate | - | 0.5398 | 53.98% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.8044 | 80.44% |
| CYP2C9 inhibition | - | 0.7960 | 79.60% |
| CYP2C19 inhibition | - | 0.8080 | 80.80% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.5222 | 52.22% |
| CYP2C8 inhibition | - | 0.8854 | 88.54% |
| CYP inhibitory promiscuity | - | 0.9422 | 94.22% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8420 | 84.20% |
| Carcinogenicity (trinary) | Non-required | 0.7348 | 73.48% |
| Eye corrosion | - | 0.9241 | 92.41% |
| Eye irritation | - | 0.8213 | 82.13% |
| Skin irritation | - | 0.6666 | 66.66% |
| Skin corrosion | - | 0.8238 | 82.38% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5354 | 53.54% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | - | 0.8062 | 80.62% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8234 | 82.34% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6423 | 64.23% |
| Acute Oral Toxicity (c) | III | 0.4452 | 44.52% |
| Estrogen receptor binding | + | 0.5469 | 54.69% |
| Androgen receptor binding | - | 0.5830 | 58.30% |
| Thyroid receptor binding | + | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | - | 0.4928 | 49.28% |
| Aromatase binding | - | 0.6106 | 61.06% |
| PPAR gamma | + | 0.5881 | 58.81% |
| Honey bee toxicity | - | 0.9715 | 97.15% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8954 | 89.54% |
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 | 97.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.03% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.35% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.04% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.43% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.20% | 97.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.47% | 95.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.20% | 93.31% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.58% | 92.26% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.26% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.78% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.72% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.82% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.53% | 96.00% |
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 | 24800195 |
| LOTUS | LTS0078501 |
| wikiData | Q75065315 |