(6S,31S)-tritriaconta-2,4,17,32-tetrayne-1,6,31-triol
| Internal ID | 3c7b8cb9-b06b-44d1-816e-7cefdd50a632 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6S,31S)-tritriaconta-2,4,17,32-tetrayne-1,6,31-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,32-36H,3,5,7-22,24-25,28-29,31H2/t32-,33+/m1/s1 |
| InChI Key | JHHBJXBRCPDUPB-SAIUNTKASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O3 |
| Molecular Weight | 496.80 g/mol |
| Exact Mass | 496.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 6.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9396 | 93.96% |
| Caco-2 | - | 0.7729 | 77.29% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7916 | 79.16% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5438 | 54.38% |
| P-glycoprotein inhibitior | - | 0.5460 | 54.60% |
| P-glycoprotein substrate | - | 0.8223 | 82.23% |
| CYP3A4 substrate | - | 0.5361 | 53.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7177 | 71.77% |
| CYP3A4 inhibition | - | 0.8803 | 88.03% |
| CYP2C9 inhibition | - | 0.7963 | 79.63% |
| CYP2C19 inhibition | - | 0.8795 | 87.95% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.8082 | 80.82% |
| CYP2C8 inhibition | - | 0.8291 | 82.91% |
| CYP inhibitory promiscuity | - | 0.8611 | 86.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6986 | 69.86% |
| Eye corrosion | + | 0.5736 | 57.36% |
| Eye irritation | - | 0.7445 | 74.45% |
| Skin irritation | - | 0.7259 | 72.59% |
| Skin corrosion | - | 0.8090 | 80.90% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6920 | 69.20% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5450 | 54.50% |
| skin sensitisation | - | 0.7758 | 77.58% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.4370 | 43.70% |
| Estrogen receptor binding | + | 0.6230 | 62.30% |
| Androgen receptor binding | - | 0.5269 | 52.69% |
| Thyroid receptor binding | + | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | - | 0.4670 | 46.70% |
| Aromatase binding | + | 0.6330 | 63.30% |
| PPAR gamma | + | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.8900 | 89.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5517 | 55.17% |
| Fish aquatic toxicity | - | 0.8586 | 85.86% |
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 | 94.27% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.69% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.79% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.46% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.94% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.53% | 97.79% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.25% | 96.61% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.35% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.57% | 87.45% |
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 | 162881224 |
| LOTUS | LTS0017075 |
| wikiData | Q105127972 |