Triangulyne E
| Internal ID | 6ddaea68-26d0-42e9-9342-5d542d572fbb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (8S,17Z,28E,30R)-dotriaconta-17,28-dien-2,4,6,15,31-pentayne-1,8,30-triol |
| SMILES (Canonical) | C#CC(C=CCCCCCCCCCC=CC#CCCCCCCC(C#CC#CC#CCO)O)O |
| SMILES (Isomeric) | C#C[C@@H](/C=C/CCCCCCCCC/C=C\C#CCCCCCC[C@@H](C#CC#CC#CCO)O)O |
| InChI | InChI=1S/C32H42O3/c1-2-31(34)27-23-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-24-28-32(35)29-25-21-18-22-26-30-33/h1,5,7,23,27,31-35H,3-4,6,8,10,12-17,19-20,24,28,30H2/b7-5-,27-23+/t31-,32-/m0/s1 |
| InChI Key | CVOHSXPVNKSLMG-HGMDRNRHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H42O3 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| RefChem:190856 |
| NSC693005 |
| CHEMBL469278 |
| NSC-693005 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.8230 | 82.30% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7365 | 73.65% |
| P-glycoprotein inhibitior | - | 0.4378 | 43.78% |
| P-glycoprotein substrate | - | 0.6840 | 68.40% |
| CYP3A4 substrate | + | 0.5723 | 57.23% |
| 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 | - | 0.6018 | 60.18% |
| 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 | - | 0.8646 | 86.46% |
| Skin irritation | - | 0.7014 | 70.14% |
| Skin corrosion | - | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7406 | 74.06% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5861 | 58.61% |
| 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 | - | 0.5659 | 56.59% |
| Acute Oral Toxicity (c) | III | 0.5596 | 55.96% |
| Estrogen receptor binding | + | 0.7364 | 73.64% |
| Androgen receptor binding | - | 0.5288 | 52.88% |
| Thyroid receptor binding | + | 0.6259 | 62.59% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6083 | 60.83% |
| PPAR gamma | + | 0.5896 | 58.96% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5255 | 52.55% |
| 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 | 94.29% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.93% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.98% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.79% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.34% | 95.58% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.26% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.87% | 96.09% |
| CHEMBL2637 | P53779 | c-Jun N-terminal kinase 3 | 84.39% | 92.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.29% | 87.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.29% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.42% | 90.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.16% | 92.95% |
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 | 5469814 |
| LOTUS | LTS0173128 |
| wikiData | Q104970908 |