(3S,4E,6S,12Z,20S,23E,27Z,42E,44S)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,6,20,44-tetrol
| Internal ID | 132cc615-a4a8-480f-aebb-a1cf81dbc028 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S,4E,6S,12Z,20S,23E,27Z,42E,44S)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,6,20,44-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H68O4/c1-3-43(47)37-33-29-25-21-17-14-12-10-8-6-5-7-9-11-13-15-18-22-26-30-34-38-45(49)39-35-31-27-23-19-16-20-24-28-32-36-40-46(50)42-41-44(48)4-2/h1-2,13,15-16,20,26,30,33,37,41-50H,5-12,14,17-19,21-25,27-29,31-32,36,40H2/b15-13-,20-16-,30-26+,37-33+,42-41+/t43-,44-,45-,46+/m1/s1 |
| InChI Key | BRSMMCYNOWBORO-QPOWSYISSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H68O4 |
| Molecular Weight | 685.00 g/mol |
| Exact Mass | 684.51176065 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 12.40 |
| Atomic LogP (AlogP) | 9.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8715 | 87.15% |
| Caco-2 | - | 0.8408 | 84.08% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7807 | 78.07% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9272 | 92.72% |
| P-glycoprotein inhibitior | + | 0.6992 | 69.92% |
| P-glycoprotein substrate | - | 0.7244 | 72.44% |
| CYP3A4 substrate | + | 0.5768 | 57.68% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7375 | 73.75% |
| CYP3A4 inhibition | - | 0.8495 | 84.95% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.8886 | 88.86% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.7216 | 72.16% |
| CYP2C8 inhibition | + | 0.4834 | 48.34% |
| CYP inhibitory promiscuity | - | 0.8167 | 81.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6417 | 64.17% |
| Eye corrosion | + | 0.5101 | 51.01% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.6789 | 67.89% |
| Skin corrosion | - | 0.8784 | 87.84% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8623 | 86.23% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5412 | 54.12% |
| skin sensitisation | - | 0.5764 | 57.64% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9529 | 95.29% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7404 | 74.04% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.7450 | 74.50% |
| Androgen receptor binding | - | 0.5264 | 52.64% |
| Thyroid receptor binding | - | 0.5166 | 51.66% |
| Glucocorticoid receptor binding | - | 0.4724 | 47.24% |
| Aromatase binding | + | 0.5599 | 55.99% |
| PPAR gamma | + | 0.5997 | 59.97% |
| Honey bee toxicity | - | 0.7878 | 78.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4367 | 43.67% |
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 | 93.95% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.86% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.41% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.57% | 89.63% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 90.51% | 92.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.29% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.17% | 95.17% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 83.24% | 95.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.53% | 97.36% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.77% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.56% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.40% | 98.75% |
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 | 102074568 |
| LOTUS | LTS0153604 |
| wikiData | Q104944991 |