(3Z,24Z,33R,42E,44S)-33,44-dihydroxyhexatetraconta-3,24,42-trien-1,31,34,45-tetrayn-19-one
| Internal ID | 600c4bf7-cf09-4312-bb3c-5fda02c4844f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3Z,24Z,33R,42E,44S)-33,44-dihydroxyhexatetraconta-3,24,42-trien-1,31,34,45-tetrayn-19-one |
| 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/h1-2,5-6,17,20,34,39,44,46-47,49H,7-16,18-19,21-33,35-36,40-41H2/b6-5-,20-17-,39-34+/t44-,46+/m1/s1 |
| InChI Key | KNJCRAISHMSITC-JZDCEJKBSA-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) | 57.50 Ų |
| XlogP | 14.20 |
| Atomic LogP (AlogP) | 11.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9482 | 94.82% |
| Caco-2 | - | 0.8313 | 83.13% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7032 | 70.32% |
| OATP2B1 inhibitior | - | 0.5733 | 57.33% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8179 | 81.79% |
| P-glycoprotein inhibitior | + | 0.6921 | 69.21% |
| P-glycoprotein substrate | - | 0.8397 | 83.97% |
| CYP3A4 substrate | + | 0.5186 | 51.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7907 | 79.07% |
| CYP3A4 inhibition | - | 0.7997 | 79.97% |
| CYP2C9 inhibition | - | 0.7525 | 75.25% |
| CYP2C19 inhibition | - | 0.8616 | 86.16% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.6766 | 67.66% |
| CYP2C8 inhibition | - | 0.5923 | 59.23% |
| CYP inhibitory promiscuity | - | 0.7428 | 74.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6323 | 63.23% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | + | 0.8495 | 84.95% |
| Eye irritation | - | 0.8827 | 88.27% |
| Skin irritation | - | 0.5513 | 55.13% |
| Skin corrosion | - | 0.7232 | 72.32% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7866 | 78.66% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5162 | 51.62% |
| skin sensitisation | + | 0.5506 | 55.06% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8751 | 87.51% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7746 | 77.46% |
| Acute Oral Toxicity (c) | III | 0.6295 | 62.95% |
| Estrogen receptor binding | + | 0.7625 | 76.25% |
| Androgen receptor binding | + | 0.5452 | 54.52% |
| Thyroid receptor binding | - | 0.4947 | 49.47% |
| Glucocorticoid receptor binding | + | 0.5999 | 59.99% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | + | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.8533 | 85.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3775 | 37.75% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.16% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 93.78% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.59% | 90.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.50% | 92.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.72% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.88% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.83% | 97.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.54% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186532 |
| LOTUS | LTS0132114 |
| wikiData | Q105143431 |