(8S,20Z,31R,32Z)-pentatriaconta-20,32-dien-2,4,6,34-tetrayne-1,8,31-triol
| Internal ID | 7f9baef0-6f38-4e8d-862a-9e9260e51c59 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (8S,20Z,31R,32Z)-pentatriaconta-20,32-dien-2,4,6,34-tetrayne-1,8,31-triol |
| SMILES (Canonical) | C#CC=CC(CCCCCCCCCC=CCCCCCCCCCCCC(C#CC#CC#CCO)O)O |
| SMILES (Isomeric) | C#C/C=C\[C@@H](CCCCCCCCC/C=C\CCCCCCCCCCC[C@@H](C#CC#CC#CCO)O)O |
| InChI | InChI=1S/C35H52O3/c1-2-3-29-34(37)30-25-21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-26-31-35(38)32-27-23-20-24-28-33-36/h1,3-4,6,29,34-38H,5,7-19,21-22,25-26,30-31,33H2/b6-4-,29-3-/t34-,35-/m0/s1 |
| InChI Key | KGKIYBOLZPAAIJ-PTNKQGSWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H52O3 |
| Molecular Weight | 520.80 g/mol |
| Exact Mass | 520.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 7.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 23 |
| NSC-693008 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.8180 | 81.80% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6577 | 65.77% |
| P-glycoprotein inhibitior | + | 0.5834 | 58.34% |
| P-glycoprotein substrate | - | 0.7713 | 77.13% |
| CYP3A4 substrate | + | 0.5382 | 53.82% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7581 | 75.81% |
| CYP3A4 inhibition | - | 0.8196 | 81.96% |
| CYP2C9 inhibition | - | 0.8171 | 81.71% |
| CYP2C19 inhibition | - | 0.8611 | 86.11% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7615 | 76.15% |
| CYP2C8 inhibition | - | 0.6862 | 68.62% |
| CYP inhibitory promiscuity | - | 0.7887 | 78.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | + | 0.4840 | 48.40% |
| Eye irritation | - | 0.8517 | 85.17% |
| Skin irritation | - | 0.7014 | 70.14% |
| Skin corrosion | - | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6689 | 66.89% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7037 | 70.37% |
| skin sensitisation | - | 0.6586 | 65.86% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7689 | 76.89% |
| Acute Oral Toxicity (c) | III | 0.5596 | 55.96% |
| Estrogen receptor binding | + | 0.7106 | 71.06% |
| Androgen receptor binding | - | 0.5875 | 58.75% |
| Thyroid receptor binding | + | 0.6253 | 62.53% |
| Glucocorticoid receptor binding | - | 0.5404 | 54.04% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5488 | 54.88% |
| Honey bee toxicity | - | 0.8419 | 84.19% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5332 | 53.32% |
| Fish aquatic toxicity | - | 0.7001 | 70.01% |
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 | 95.99% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.80% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.82% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.34% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.77% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.00% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.06% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.46% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.18% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.07% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.35% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.23% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.03% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.79% | 97.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 80.68% | 97.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.36% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.20% | 95.58% |
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 | 5469817 |
| LOTUS | LTS0110355 |
| wikiData | Q105140823 |