4,12,20,28-Tetrahydroxytritriacontane-2,10,18,26-tetrone
| Internal ID | 049314fb-f981-47c6-8078-f13543e83b80 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4,12,20,28-tetrahydroxytritriacontane-2,10,18,26-tetrone |
| SMILES (Canonical) | CCCCCC(CC(=O)CCCCCC(CC(=O)CCCCCC(CC(=O)CCCCCC(CC(=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCC(CC(=O)CCCCCC(CC(=O)CCCCCC(CC(=O)CCCCCC(CC(=O)C)O)O)O)O |
| InChI | InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3 |
| InChI Key | RFJUKGGHUDCGDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H60O8 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9499 | 94.99% |
| Caco-2 | - | 0.7953 | 79.53% |
| Blood Brain Barrier | - | 0.5670 | 56.70% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8162 | 81.62% |
| OATP2B1 inhibitior | + | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.9386 | 93.86% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9002 | 90.02% |
| P-glycoprotein inhibitior | + | 0.6380 | 63.80% |
| P-glycoprotein substrate | - | 0.7012 | 70.12% |
| CYP3A4 substrate | - | 0.5721 | 57.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7417 | 74.17% |
| CYP3A4 inhibition | - | 0.7949 | 79.49% |
| CYP2C9 inhibition | - | 0.9004 | 90.04% |
| CYP2C19 inhibition | - | 0.9258 | 92.58% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.6885 | 68.85% |
| CYP2C8 inhibition | - | 0.9399 | 93.99% |
| CYP inhibitory promiscuity | - | 0.9511 | 95.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.7421 | 74.21% |
| Eye corrosion | - | 0.7043 | 70.43% |
| Eye irritation | - | 0.7997 | 79.97% |
| Skin irritation | - | 0.8746 | 87.46% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5762 | 57.62% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7108 | 71.08% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8416 | 84.16% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5791 | 57.91% |
| Acute Oral Toxicity (c) | III | 0.6786 | 67.86% |
| Estrogen receptor binding | + | 0.7456 | 74.56% |
| Androgen receptor binding | - | 0.6527 | 65.27% |
| Thyroid receptor binding | - | 0.5563 | 55.63% |
| Glucocorticoid receptor binding | + | 0.5477 | 54.77% |
| Aromatase binding | - | 0.5849 | 58.49% |
| PPAR gamma | + | 0.5266 | 52.66% |
| Honey bee toxicity | - | 0.9696 | 96.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6789 | 67.89% |
| Fish aquatic toxicity | + | 0.9194 | 91.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.45% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.20% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.33% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.52% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.29% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.14% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.96% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.69% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.44% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.54% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.60% | 98.03% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.70% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.23% | 96.00% |
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 | 4480897 |
| LOTUS | LTS0095559 |
| wikiData | Q105235444 |