epi-Tumonoic acid D
| Internal ID | d9a8e36f-1d22-44f7-be87-7191e7acd6a2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CCCCCCCCC(C)C(=O)N1CCCC1C(=O)O |
| SMILES (Isomeric) | CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O |
| InChI | InChI=1S/C16H29NO3/c1-3-4-5-6-7-8-10-13(2)15(18)17-12-9-11-14(17)16(19)20/h13-14H,3-12H2,1-2H3,(H,19,20)/t13-,14+/m1/s1 |
| InChI Key | HSLFSTFEVGMTFF-KGLIPLIRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H29NO3 |
| Molecular Weight | 283.41 g/mol |
| Exact Mass | 283.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| DTXSID301335263 |
| CCG-257483 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9150 | 91.50% |
| Caco-2 | + | 0.7514 | 75.14% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6830 | 68.30% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7981 | 79.81% |
| P-glycoprotein inhibitior | - | 0.9026 | 90.26% |
| P-glycoprotein substrate | - | 0.7176 | 71.76% |
| CYP3A4 substrate | - | 0.5377 | 53.77% |
| CYP2C9 substrate | + | 0.6481 | 64.81% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.8661 | 86.61% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8127 | 81.27% |
| CYP2C8 inhibition | - | 0.9795 | 97.95% |
| CYP inhibitory promiscuity | - | 0.8884 | 88.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6735 | 67.35% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.6215 | 62.15% |
| Skin irritation | - | 0.8129 | 81.29% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.8537 | 85.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6453 | 64.53% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7992 | 79.92% |
| skin sensitisation | - | 0.9093 | 90.93% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5668 | 56.68% |
| Acute Oral Toxicity (c) | III | 0.7316 | 73.16% |
| Estrogen receptor binding | - | 0.5862 | 58.62% |
| Androgen receptor binding | - | 0.5198 | 51.98% |
| Thyroid receptor binding | + | 0.5211 | 52.11% |
| Glucocorticoid receptor binding | - | 0.5110 | 51.10% |
| Aromatase binding | - | 0.8161 | 81.61% |
| PPAR gamma | - | 0.5261 | 52.61% |
| Honey bee toxicity | - | 0.9903 | 99.03% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9359 | 93.59% |
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 | 97.98% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.88% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.12% | 92.86% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.72% | 98.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.58% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.34% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.32% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.43% | 96.47% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.49% | 91.81% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.70% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.46% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.43% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.86% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.98% | 92.12% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.36% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.41% | 92.50% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.89% | 91.76% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.85% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.46% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.40% | 95.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.32% | 99.18% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 85.14% | 98.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.91% | 99.17% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 84.88% | 98.77% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.32% | 94.66% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.62% | 97.64% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.90% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.78% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.71% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.57% | 93.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.45% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.32% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.09% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.73% | 94.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.79% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.27% | 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 | 102411340 |
| LOTUS | LTS0256263 |
| wikiData | Q104246505 |