(6R,14R,22S,30R,32S)-6,14,22,30,32-pentahydroxytritriacontane-8,16,24-trione
| Internal ID | c7a8df18-63a3-474e-8983-28ab24c2ca26 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6R,14R,22S,30R,32S)-6,14,22,30,32-pentahydroxytritriacontane-8,16,24-trione |
| SMILES (Canonical) | CCCCCC(CC(=O)CCCCCC(CC(=O)CCCCCC(CC(=O)CCCCCC(CC(C)O)O)O)O)O |
| SMILES (Isomeric) | CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@@H](CC(=O)CCCCC[C@H](C[C@H](C)O)O)O)O)O |
| InChI | InChI=1S/C33H62O8/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/h26-28,31-32,34-36,39-40H,3-25H2,1-2H3/t26-,27+,28+,31-,32+/m0/s1 |
| InChI Key | ISDLLJGHFWSQQK-IJWVKNBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H62O8 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.44446893 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8862 | 88.62% |
| Caco-2 | - | 0.7927 | 79.27% |
| Blood Brain Barrier | - | 0.5670 | 56.70% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7676 | 76.76% |
| OATP2B1 inhibitior | - | 0.5678 | 56.78% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8169 | 81.69% |
| P-glycoprotein inhibitior | + | 0.6065 | 60.65% |
| P-glycoprotein substrate | - | 0.7193 | 71.93% |
| CYP3A4 substrate | - | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7417 | 74.17% |
| CYP3A4 inhibition | - | 0.6996 | 69.96% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.9055 | 90.55% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.6667 | 66.67% |
| CYP2C8 inhibition | - | 0.9376 | 93.76% |
| CYP inhibitory promiscuity | - | 0.9286 | 92.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7649 | 76.49% |
| Eye corrosion | - | 0.8260 | 82.60% |
| Eye irritation | - | 0.8371 | 83.71% |
| Skin irritation | - | 0.8477 | 84.77% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8498 | 84.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4812 | 48.12% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6359 | 63.59% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8305 | 83.05% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5162 | 51.62% |
| Acute Oral Toxicity (c) | III | 0.7073 | 70.73% |
| Estrogen receptor binding | + | 0.7201 | 72.01% |
| Androgen receptor binding | - | 0.6346 | 63.46% |
| Thyroid receptor binding | - | 0.5435 | 54.35% |
| Glucocorticoid receptor binding | + | 0.5771 | 57.71% |
| Aromatase binding | - | 0.5354 | 53.54% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9729 | 97.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5639 | 56.39% |
| Fish aquatic toxicity | + | 0.9020 | 90.20% |
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 | 97.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.27% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.13% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.10% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.78% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.22% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.14% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.05% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.85% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.57% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.79% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.15% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.72% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.30% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 86.08% | 89.76% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.29% | 87.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.76% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.72% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.17% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.58% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.58% | 91.11% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.31% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162907430 |
| LOTUS | LTS0081156 |
| wikiData | Q105119434 |