(3R,4E,14R,26E)-hexatetraconta-4,21,26,43-tetraen-1,12,15,45-tetrayne-3,14,28-triol
| Internal ID | 369094b1-c422-4e34-bda2-2b30c54b9f26 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3R,4E,14R,26E)-hexatetraconta-4,21,26,43-tetraen-1,12,15,45-tetrayne-3,14,28-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-25-30-35-40-45(48)41-36-31-26-20-17-15-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,15,17,34,36,39,41,44-49H,7-14,16,18-33,35,40H2/b6-5?,17-15?,39-34+,41-36+/t44-,45?,46-/m0/s1 |
| InChI Key | QGGNXNCVFAAWBQ-LNGLMBTJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H70O3 |
| Molecular Weight | 671.00 g/mol |
| Exact Mass | 670.53249609 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 14.20 |
| Atomic LogP (AlogP) | 11.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9495 | 94.95% |
| Caco-2 | - | 0.8399 | 83.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7468 | 74.68% |
| OATP2B1 inhibitior | - | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.8288 | 82.88% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | + | 0.6882 | 68.82% |
| P-glycoprotein substrate | - | 0.7919 | 79.19% |
| CYP3A4 substrate | + | 0.5367 | 53.67% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7375 | 73.75% |
| CYP3A4 inhibition | - | 0.8738 | 87.38% |
| CYP2C9 inhibition | - | 0.8061 | 80.61% |
| CYP2C19 inhibition | - | 0.8733 | 87.33% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.6821 | 68.21% |
| CYP2C8 inhibition | + | 0.4902 | 49.02% |
| CYP inhibitory promiscuity | - | 0.7759 | 77.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6090 | 60.90% |
| Eye corrosion | + | 0.6870 | 68.70% |
| Eye irritation | - | 0.8879 | 88.79% |
| Skin irritation | - | 0.5533 | 55.33% |
| Skin corrosion | - | 0.7455 | 74.55% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8355 | 83.55% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6037 | 60.37% |
| skin sensitisation | + | 0.5783 | 57.83% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.9373 | 93.73% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7958 | 79.58% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | + | 0.8077 | 80.77% |
| Androgen receptor binding | - | 0.4896 | 48.96% |
| Thyroid receptor binding | + | 0.5169 | 51.69% |
| Glucocorticoid receptor binding | + | 0.5728 | 57.28% |
| Aromatase binding | + | 0.6505 | 65.05% |
| PPAR gamma | + | 0.6198 | 61.98% |
| Honey bee toxicity | - | 0.8561 | 85.61% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5091 | 50.91% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.30% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.43% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.33% | 92.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.22% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.97% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.60% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.75% | 94.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.96% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.29% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162934219 |
| LOTUS | LTS0098883 |
| wikiData | Q105220042 |