Sphaeric acid
| Internal ID | d9dfdf8b-15d8-4154-959d-2702feedc44a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2S,3S)-2-methyl-3-octylbutanedioic acid |
| SMILES (Canonical) | CCCCCCCCC(C(C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCC[C@@H]([C@H](C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17)/t10-,11-/m0/s1 |
| InChI Key | CFXMOECYUQUKMY-QWRGUYRKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H24O4 |
| Molecular Weight | 244.33 g/mol |
| Exact Mass | 244.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEMBL452460 |
| (2S,3S)-2-methyl-3-octylbutanedioic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9223 | 92.23% |
| Caco-2 | + | 0.5249 | 52.49% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8118 | 81.18% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9414 | 94.14% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8835 | 88.35% |
| P-glycoprotein inhibitior | - | 0.9183 | 91.83% |
| P-glycoprotein substrate | - | 0.8925 | 89.25% |
| CYP3A4 substrate | - | 0.6542 | 65.42% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.9563 | 95.63% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.7587 | 75.87% |
| CYP2C8 inhibition | - | 0.9743 | 97.43% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7438 | 74.38% |
| Carcinogenicity (trinary) | Non-required | 0.7274 | 72.74% |
| Eye corrosion | + | 0.6466 | 64.66% |
| Eye irritation | + | 0.6033 | 60.33% |
| Skin irritation | - | 0.9472 | 94.72% |
| Skin corrosion | - | 0.9830 | 98.30% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6628 | 66.28% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6486 | 64.86% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.5203 | 52.03% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4919 | 49.19% |
| Acute Oral Toxicity (c) | III | 0.8928 | 89.28% |
| Estrogen receptor binding | - | 0.5296 | 52.96% |
| Androgen receptor binding | - | 0.5693 | 56.93% |
| Thyroid receptor binding | - | 0.7317 | 73.17% |
| Glucocorticoid receptor binding | - | 0.5240 | 52.40% |
| Aromatase binding | - | 0.8493 | 84.93% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.9935 | 99.35% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5594 | 55.94% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 96.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.63% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.64% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.57% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.67% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.36% | 83.82% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.64% | 85.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.59% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.96% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.97% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.82% | 93.31% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.61% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.40% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.50% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.16% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.01% | 100.00% |
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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| PubChem | 10752825 |
| LOTUS | LTS0245272 |
| wikiData | Q77519919 |