(6R,18E,30E,32S)-tetratriaconta-18,30-dien-2,4,12,33-tetrayne-1,6,32-triol
| Internal ID | ef3c18b8-6a60-4938-87f1-3180cc9598c7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6R,18E,30E,32S)-tetratriaconta-18,30-dien-2,4,12,33-tetrayne-1,6,32-triol |
| SMILES (Canonical) | C#CC(C=CCCCCCCCCCCC=CCCCCC#CCCCCCC(C#CC#CCO)O)O |
| SMILES (Isomeric) | C#C[C@H](/C=C/CCCCCCCCCC/C=C/CCCCC#CCCCCC[C@H](C#CC#CCO)O)O |
| InChI | InChI=1S/C34H50O3/c1-2-33(36)29-25-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-26-30-34(37)31-27-24-28-32-35/h1,3,5,25,29,33-37H,4,6-14,16,18-23,26,30,32H2/b5-3+,29-25+/t33-,34-/m1/s1 |
| InChI Key | QAEYNJCMUKOCQZ-UYJVZJFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O3 |
| Molecular Weight | 506.80 g/mol |
| Exact Mass | 506.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 6.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.8097 | 80.97% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4848 | 48.48% |
| P-glycoprotein inhibitior | - | 0.4502 | 45.02% |
| P-glycoprotein substrate | - | 0.7585 | 75.85% |
| CYP3A4 substrate | + | 0.5311 | 53.11% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.7455 | 74.55% |
| 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 | - | 0.6856 | 68.56% |
| CYP inhibitory promiscuity | - | 0.7887 | 78.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | + | 0.4840 | 48.40% |
| Eye irritation | - | 0.8858 | 88.58% |
| Skin irritation | - | 0.7014 | 70.14% |
| Skin corrosion | - | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7671 | 76.71% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6361 | 63.61% |
| skin sensitisation | - | 0.6586 | 65.86% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | III | 0.5596 | 55.96% |
| Estrogen receptor binding | + | 0.7810 | 78.10% |
| Androgen receptor binding | - | 0.5534 | 55.34% |
| Thyroid receptor binding | + | 0.6289 | 62.89% |
| Glucocorticoid receptor binding | + | 0.5474 | 54.74% |
| Aromatase binding | + | 0.5830 | 58.30% |
| PPAR gamma | + | 0.6006 | 60.06% |
| Honey bee toxicity | - | 0.8427 | 84.27% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5222 | 52.22% |
| 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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.46% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.36% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.46% | 92.86% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.51% | 92.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.51% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.52% | 95.58% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.86% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.58% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.60% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.16% | 100.00% |
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compound!
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| PubChem | 162870304 |
| LOTUS | LTS0036463 |
| wikiData | Q105217364 |