(4E,14S,15Z,17S,26E,28S)-14,17,28-trihydroxytriaconta-4,15,26-trien-1,12,18,29-tetrayn-3-one
| Internal ID | 42466229-9aa9-409e-a620-ea8ca3ac457d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4E,14S,15Z,17S,26E,28S)-14,17,28-trihydroxytriaconta-4,15,26-trien-1,12,18,29-tetrayn-3-one |
| SMILES (Canonical) | C#CC(C=CCCCCCCC#CC(C=CC(C#CCCCCCCC=CC(=O)C#C)O)O)O |
| SMILES (Isomeric) | C#C[C@H](/C=C/CCCCCCC#C[C@H](/C=C\[C@@H](C#CCCCCCC/C=C/C(=O)C#C)O)O)O |
| InChI | InChI=1S/C30H38O4/c1-3-27(31)21-17-13-9-5-7-11-15-19-23-29(33)25-26-30(34)24-20-16-12-8-6-10-14-18-22-28(32)4-2/h1-2,17-18,21-22,25-27,29-31,33-34H,5-16H2/b21-17+,22-18+,26-25-/t27-,29-,30-/m1/s1 |
| InChI Key | LRYRJOVAJWXHOX-XTQQMACISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O4 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8733 | 87.33% |
| Caco-2 | - | 0.8291 | 82.91% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8001 | 80.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7096 | 70.96% |
| P-glycoprotein inhibitior | + | 0.6330 | 63.30% |
| P-glycoprotein substrate | - | 0.8816 | 88.16% |
| CYP3A4 substrate | + | 0.5130 | 51.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | - | 0.7706 | 77.06% |
| CYP2C9 inhibition | - | 0.7440 | 74.40% |
| CYP2C19 inhibition | - | 0.8502 | 85.02% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.7013 | 70.13% |
| CYP2C8 inhibition | - | 0.7204 | 72.04% |
| CYP inhibitory promiscuity | - | 0.7277 | 72.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6323 | 63.23% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | + | 0.7263 | 72.63% |
| Eye irritation | - | 0.9050 | 90.50% |
| Skin irritation | - | 0.6070 | 60.70% |
| Skin corrosion | - | 0.8666 | 86.66% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8594 | 85.94% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5037 | 50.37% |
| skin sensitisation | - | 0.5551 | 55.51% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6602 | 66.02% |
| Acute Oral Toxicity (c) | III | 0.7228 | 72.28% |
| Estrogen receptor binding | + | 0.6934 | 69.34% |
| Androgen receptor binding | - | 0.6316 | 63.16% |
| Thyroid receptor binding | + | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.6234 | 62.34% |
| Aromatase binding | - | 0.4921 | 49.21% |
| PPAR gamma | + | 0.5776 | 57.76% |
| Honey bee toxicity | - | 0.7945 | 79.45% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8305 | 83.05% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.04% | 90.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 92.91% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.77% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.42% | 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 | 10073066 |
| LOTUS | LTS0214853 |
| wikiData | Q105156406 |