3-Hydroxy-5-(3-hydroxy-5-(3,5-dihydroxydecanoyloxy)decanoyloxy)decanoic acid
| Internal ID | 0afc49d4-8624-4046-bc5b-9976ec7bafb4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-23(32)20-29(37)40-27(15-12-9-6-3)18-25(34)21-30(38)39-26(14-11-8-5-2)17-24(33)19-28(35)36/h22-27,31-34H,4-21H2,1-3H3,(H,35,36) |
| InChI Key | RZQNQMRSGMXXMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H56O10 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 26 |
| 3-Hydroxy-5-(3-hydroxy-5-(3,5-dihydroxydecanoyloxy)decanoyloxy)decanoic acid |
| 5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid |
| NCGC00381059-01!5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8740 | 87.40% |
| Caco-2 | - | 0.8114 | 81.14% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7954 | 79.54% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8644 | 86.44% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5836 | 58.36% |
| P-glycoprotein inhibitior | + | 0.5754 | 57.54% |
| P-glycoprotein substrate | - | 0.6585 | 65.85% |
| CYP3A4 substrate | + | 0.5089 | 50.89% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.6569 | 65.69% |
| CYP2C9 inhibition | - | 0.8198 | 81.98% |
| CYP2C19 inhibition | - | 0.8546 | 85.46% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.7517 | 75.17% |
| CYP2C8 inhibition | - | 0.9115 | 91.15% |
| CYP inhibitory promiscuity | - | 0.9131 | 91.31% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7419 | 74.19% |
| Eye corrosion | - | 0.8679 | 86.79% |
| Eye irritation | - | 0.8175 | 81.75% |
| Skin irritation | - | 0.8875 | 88.75% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6206 | 62.06% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6711 | 67.11% |
| skin sensitisation | - | 0.8863 | 88.63% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8980 | 89.80% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7451 | 74.51% |
| Acute Oral Toxicity (c) | III | 0.6267 | 62.67% |
| Estrogen receptor binding | + | 0.6863 | 68.63% |
| Androgen receptor binding | - | 0.5871 | 58.71% |
| Thyroid receptor binding | - | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | - | 0.4930 | 49.30% |
| Aromatase binding | - | 0.4855 | 48.55% |
| PPAR gamma | + | 0.5672 | 56.72% |
| Honey bee toxicity | - | 0.9411 | 94.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5177 | 51.77% |
| Fish aquatic toxicity | + | 0.9455 | 94.55% |
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 | 97.96% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.28% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.12% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.02% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.76% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.54% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.36% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.34% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.77% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.23% | 96.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.21% | 97.06% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.02% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.01% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.90% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.34% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.03% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45782747 |
| LOTUS | LTS0136124 |
| wikiData | Q104197094 |