(E)-9,10,12,13,15,16-hexahydroxyheptacos-18-enoic acid
| Internal ID | 76cc84f6-c3ea-4a91-9740-3f3847ac5126 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (E)-9,10,12,13,15,16-hexahydroxyheptacos-18-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-10-13-16-21(28)23(30)19-25(32)26(33)20-24(31)22(29)17-14-11-9-12-15-18-27(34)35/h10,13,21-26,28-33H,2-9,11-12,14-20H2,1H3,(H,34,35)/b13-10+ |
| InChI Key | ZHEGLTRCODOIQP-JLHYYAGUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H52O8 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 24 |
| (E)-9,10,12,13,15,16-hexahydroxyheptacos-18-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8198 | 81.98% |
| Caco-2 | - | 0.8545 | 85.45% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6666 | 66.66% |
| OATP2B1 inhibitior | - | 0.7194 | 71.94% |
| OATP1B1 inhibitior | + | 0.7624 | 76.24% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.9201 | 92.01% |
| P-glycoprotein inhibitior | - | 0.6194 | 61.94% |
| P-glycoprotein substrate | - | 0.8341 | 83.41% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6040 | 60.40% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.8463 | 84.63% |
| CYP2D6 inhibition | - | 0.8926 | 89.26% |
| CYP1A2 inhibition | + | 0.5407 | 54.07% |
| CYP2C8 inhibition | - | 0.8698 | 86.98% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8720 | 87.20% |
| Carcinogenicity (trinary) | Non-required | 0.7240 | 72.40% |
| Eye corrosion | - | 0.9489 | 94.89% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.5897 | 58.97% |
| Skin corrosion | - | 0.8969 | 89.69% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6457 | 64.57% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6446 | 64.46% |
| skin sensitisation | - | 0.7645 | 76.45% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8520 | 85.20% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7953 | 79.53% |
| Acute Oral Toxicity (c) | IV | 0.6011 | 60.11% |
| Estrogen receptor binding | + | 0.6817 | 68.17% |
| Androgen receptor binding | - | 0.5160 | 51.60% |
| Thyroid receptor binding | - | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | - | 0.6213 | 62.13% |
| Aromatase binding | + | 0.5313 | 53.13% |
| PPAR gamma | - | 0.5071 | 50.71% |
| Honey bee toxicity | - | 0.9762 | 97.62% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.51% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.94% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.85% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.68% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.22% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.95% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.55% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.86% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.56% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.82% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.59% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.19% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.09% | 100.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 84.36% | 97.34% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.35% | 92.26% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.98% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.69% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.77% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.90% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.51% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.42% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682618 |
| LOTUS | LTS0060050 |
| wikiData | Q105375669 |