24-Hydroxytriacontan-26-one
| Internal ID | 8c36fe49-fc23-481e-b690-d98becfb46ac |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 7-hydroxytriacontan-5-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)CCCC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)CCCC)O |
| InChI | InChI=1S/C30H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(32)28-29(31)26-6-4-2/h30,32H,3-28H2,1-2H3 |
| InChI Key | RTZOZODNFHGJSC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H60O2 |
| Molecular Weight | 452.80 g/mol |
| Exact Mass | 452.45933115 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 12.70 |
| Atomic LogP (AlogP) | 10.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6548 | 65.48% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6364 | 63.64% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.8811 | 88.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5826 | 58.26% |
| P-glycoprotein inhibitior | - | 0.6720 | 67.20% |
| P-glycoprotein substrate | - | 0.8373 | 83.73% |
| CYP3A4 substrate | - | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7417 | 74.17% |
| CYP3A4 inhibition | - | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.8725 | 87.25% |
| CYP2C19 inhibition | - | 0.8987 | 89.87% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | + | 0.6730 | 67.30% |
| CYP2C8 inhibition | - | 0.9403 | 94.03% |
| CYP inhibitory promiscuity | - | 0.9003 | 90.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6985 | 69.85% |
| Eye corrosion | + | 0.8546 | 85.46% |
| Eye irritation | + | 0.7812 | 78.12% |
| Skin irritation | - | 0.5629 | 56.29% |
| Skin corrosion | - | 0.7965 | 79.65% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6302 | 63.02% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6484 | 64.84% |
| skin sensitisation | + | 0.7724 | 77.24% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.7522 | 75.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5919 | 59.19% |
| Acute Oral Toxicity (c) | III | 0.6843 | 68.43% |
| Estrogen receptor binding | - | 0.6238 | 62.38% |
| Androgen receptor binding | - | 0.8198 | 81.98% |
| Thyroid receptor binding | + | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | - | 0.5310 | 53.10% |
| Aromatase binding | - | 0.6931 | 69.31% |
| PPAR gamma | + | 0.6614 | 66.14% |
| Honey bee toxicity | - | 0.9795 | 97.95% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6439 | 64.39% |
| Fish aquatic toxicity | + | 0.7623 | 76.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.92% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.87% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.83% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.87% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.84% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.79% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.94% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.23% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.74% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.02% | 98.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.85% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.85% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.85% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.40% | 95.17% |
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 | 129650903 |
| LOTUS | LTS0207226 |
| wikiData | Q105245516 |