(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
| Internal ID | 29150c38-b91b-430d-9567-5423578db662 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid |
| SMILES (Canonical) | CCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O |
| InChI | InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1 |
| InChI Key | DQIHPEKINXOMBM-WBMJQRKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O7 |
| Molecular Weight | 332.39 g/mol |
| Exact Mass | 332.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate |
| C04655 |
| CHEBI:15608 |
| LMFA01170074 |
| NSC244386 |
| Q27098141 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7097 | 70.97% |
| Caco-2 | - | 0.7921 | 79.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7906 | 79.06% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8942 | 89.42% |
| P-glycoprotein inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein substrate | - | 0.8786 | 87.86% |
| CYP3A4 substrate | - | 0.5684 | 56.84% |
| CYP2C9 substrate | + | 0.6346 | 63.46% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.8283 | 82.83% |
| CYP2C9 inhibition | - | 0.8411 | 84.11% |
| CYP2C19 inhibition | - | 0.8740 | 87.40% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.5142 | 51.42% |
| CYP2C8 inhibition | - | 0.9428 | 94.28% |
| CYP inhibitory promiscuity | - | 0.9824 | 98.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8620 | 86.20% |
| Carcinogenicity (trinary) | Non-required | 0.7276 | 72.76% |
| Eye corrosion | - | 0.9448 | 94.48% |
| Eye irritation | - | 0.5547 | 55.47% |
| Skin irritation | - | 0.6396 | 63.96% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6163 | 61.63% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8252 | 82.52% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7441 | 74.41% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8001 | 80.01% |
| Acute Oral Toxicity (c) | III | 0.5926 | 59.26% |
| Estrogen receptor binding | - | 0.5573 | 55.73% |
| Androgen receptor binding | - | 0.5620 | 56.20% |
| Thyroid receptor binding | + | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | + | 0.5461 | 54.61% |
| Aromatase binding | - | 0.6863 | 68.63% |
| PPAR gamma | + | 0.5968 | 59.68% |
| Honey bee toxicity | - | 0.9895 | 98.95% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5993 | 59.93% |
| Fish aquatic toxicity | + | 0.9100 | 91.00% |
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 | 97.08% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.26% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.67% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.13% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.07% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.88% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.77% | 83.82% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.04% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.99% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.52% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.80% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.58% | 92.26% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.57% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.35% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.29% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.21% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.79% | 90.71% |
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 | 5458468 |
| LOTUS | LTS0155370 |
| wikiData | Q27098141 |