(3S,4E,12Z,20R,23E,27Z,42E,44S)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
| Internal ID | 36f9e7de-e658-4c03-bdef-7ed5007ecec8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S,4E,12Z,20R,23E,27Z,42E,44S)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H68O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,15,18-19,30,34,36-37,40-41,44-49H,5-12,14,16-17,20-29,31-33,35H2/b18-13-,19-15-,34-30+,40-36+,41-37+/t44-,45-,46+/m1/s1 |
| InChI Key | JMDLXSJNUCOOQN-LPRLOCBRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H68O3 |
| Molecular Weight | 669.00 g/mol |
| Exact Mass | 668.51684603 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 13.90 |
| Atomic LogP (AlogP) | 10.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9338 | 93.38% |
| Caco-2 | - | 0.8344 | 83.44% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6722 | 67.22% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8359 | 83.59% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9392 | 93.92% |
| P-glycoprotein inhibitior | + | 0.7025 | 70.25% |
| P-glycoprotein substrate | - | 0.8365 | 83.65% |
| CYP3A4 substrate | + | 0.5163 | 51.63% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7375 | 73.75% |
| CYP3A4 inhibition | - | 0.8409 | 84.09% |
| CYP2C9 inhibition | - | 0.7289 | 72.89% |
| CYP2C19 inhibition | - | 0.8290 | 82.90% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.7315 | 73.15% |
| CYP2C8 inhibition | - | 0.5902 | 59.02% |
| CYP inhibitory promiscuity | - | 0.5869 | 58.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6023 | 60.23% |
| Carcinogenicity (trinary) | Non-required | 0.5698 | 56.98% |
| Eye corrosion | + | 0.8384 | 83.84% |
| Eye irritation | - | 0.8855 | 88.55% |
| Skin irritation | + | 0.5123 | 51.23% |
| Skin corrosion | - | 0.6656 | 66.56% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8480 | 84.80% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5162 | 51.62% |
| skin sensitisation | + | 0.6335 | 63.35% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6930 | 69.30% |
| Acute Oral Toxicity (c) | III | 0.6424 | 64.24% |
| Estrogen receptor binding | + | 0.7416 | 74.16% |
| Androgen receptor binding | - | 0.5906 | 59.06% |
| Thyroid receptor binding | - | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | + | 0.5545 | 55.45% |
| Aromatase binding | + | 0.5901 | 59.01% |
| PPAR gamma | + | 0.5811 | 58.11% |
| Honey bee toxicity | - | 0.8053 | 80.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7142 | 71.42% |
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 | 94.32% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 93.77% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.04% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.04% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.67% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.29% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163190228 |
| LOTUS | LTS0021542 |
| wikiData | Q105131279 |