4,5,27,31,34,38,42,45-Octahydroxy-19-oxo-25,43-heptatetracontadiene-2,32,35,46-tetraynoic acid
| Internal ID | fcc4548f-bdd7-4a7b-8660-7f75fa1690e7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (25E,43E)-4,5,27,31,34,38,42,45-octahydroxy-19-oxoheptatetraconta-25,43-dien-2,32,35,46-tetraynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-13-10-12-16-23-39(49)22-15-11-8-6-4-3-5-7-9-14-18-31-45(55)46(56)36-37-47(57)58/h1,17,24,32-33,38,40-46,48,50-56H,3-16,18-20,22-23,25-29,31H2,(H,57,58)/b24-17+,33-32+ |
| InChI Key | WQBFBFNWOXQTCY-BRMFWMODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H72O11 |
| Molecular Weight | 813.10 g/mol |
| Exact Mass | 812.50746311 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 33 |
| CHEMBL1965361 |
| NSC-698229 |
| (25E,43E)-4,5,27,31,34,38,42,45-octahydroxy-19-oxo-heptatetraconta-25,43-dien-2,32,35,46-tetraynoic acid |
| 4,5,27,31,34,38,42,45-Octahydroxy-19-oxo-25,43-heptatetracontadiene-2,32,35,46-tetraynoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5727 | 57.27% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8588 | 85.88% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8029 | 80.29% |
| P-glycoprotein inhibitior | + | 0.7215 | 72.15% |
| P-glycoprotein substrate | - | 0.5182 | 51.82% |
| CYP3A4 substrate | + | 0.6319 | 63.19% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.8464 | 84.64% |
| CYP2C9 inhibition | - | 0.8672 | 86.72% |
| CYP2C19 inhibition | - | 0.9222 | 92.22% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.7996 | 79.96% |
| CYP2C8 inhibition | + | 0.6240 | 62.40% |
| CYP inhibitory promiscuity | - | 0.9814 | 98.14% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8220 | 82.20% |
| Carcinogenicity (trinary) | Non-required | 0.7217 | 72.17% |
| Eye corrosion | - | 0.6084 | 60.84% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7423 | 74.23% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7313 | 73.13% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6054 | 60.54% |
| skin sensitisation | - | 0.7425 | 74.25% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9198 | 91.98% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6985 | 69.85% |
| Acute Oral Toxicity (c) | III | 0.5379 | 53.79% |
| Estrogen receptor binding | + | 0.7881 | 78.81% |
| Androgen receptor binding | - | 0.5296 | 52.96% |
| Thyroid receptor binding | - | 0.5204 | 52.04% |
| Glucocorticoid receptor binding | + | 0.5960 | 59.60% |
| Aromatase binding | + | 0.5909 | 59.09% |
| PPAR gamma | + | 0.6235 | 62.35% |
| Honey bee toxicity | - | 0.7616 | 76.16% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8250 | 82.50% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.77% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.11% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.22% | 89.63% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 93.46% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.83% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.85% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.50% | 95.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.34% | 95.92% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.26% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.68% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.33% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.31% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.16% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.08% | 97.36% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.05% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.64% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.35% | 93.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.77% | 99.35% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.65% | 97.93% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.24% | 97.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.07% | 92.32% |
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 | 5470164 |
| LOTUS | LTS0048899 |
| wikiData | Q105310306 |