17,29-Dihydroxyhentriaconta-4,18,27-trien-2,20,30-triynoic acid
| Internal ID | 9a553ea7-003b-4891-bbaf-e8012e3d6a79 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | 17,29-dihydroxyhentriaconta-4,18,27-trien-2,20,30-triynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O4/c1-2-29(32)25-21-17-13-10-8-11-15-19-23-27-30(33)26-22-18-14-9-6-4-3-5-7-12-16-20-24-28-31(34)35/h1,16,20-21,23,25,27,29-30,32-33H,3-14,17-18,22,26H2,(H,34,35) |
| InChI Key | BUDYGGALOGHSBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O4 |
| Molecular Weight | 480.70 g/mol |
| Exact Mass | 480.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8643 | 86.43% |
| Caco-2 | - | 0.8517 | 85.17% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8343 | 83.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7306 | 73.06% |
| P-glycoprotein inhibitior | + | 0.6453 | 64.53% |
| P-glycoprotein substrate | - | 0.7582 | 75.82% |
| CYP3A4 substrate | + | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.8785 | 87.85% |
| CYP2C9 inhibition | - | 0.8541 | 85.41% |
| CYP2C19 inhibition | - | 0.9257 | 92.57% |
| CYP2D6 inhibition | - | 0.9600 | 96.00% |
| CYP1A2 inhibition | - | 0.7404 | 74.04% |
| CYP2C8 inhibition | - | 0.6431 | 64.31% |
| CYP inhibitory promiscuity | - | 0.9276 | 92.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7535 | 75.35% |
| Carcinogenicity (trinary) | Non-required | 0.6986 | 69.86% |
| Eye corrosion | + | 0.5835 | 58.35% |
| Eye irritation | - | 0.8790 | 87.90% |
| Skin irritation | - | 0.7160 | 71.60% |
| Skin corrosion | - | 0.8878 | 88.78% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8611 | 86.11% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5037 | 50.37% |
| skin sensitisation | - | 0.7269 | 72.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9065 | 90.65% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6448 | 64.48% |
| Acute Oral Toxicity (c) | III | 0.6503 | 65.03% |
| Estrogen receptor binding | + | 0.7532 | 75.32% |
| Androgen receptor binding | - | 0.6867 | 68.67% |
| Thyroid receptor binding | + | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | + | 0.5394 | 53.94% |
| Aromatase binding | - | 0.4830 | 48.30% |
| PPAR gamma | + | 0.5422 | 54.22% |
| Honey bee toxicity | - | 0.8007 | 80.07% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7722 | 77.22% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.08% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.98% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.85% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.21% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.86% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.87% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.91% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.06% | 95.52% |
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 | 73806731 |
| LOTUS | LTS0099650 |
| wikiData | Q104946045 |