Tumonoic acid E
| Internal ID | e070f557-328b-48e6-a37b-9dd39be430b9 |
| 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-[(E,2S,3R)-3-hydroxy-2,4,6-trimethyldec-4-enoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H31NO4/c1-5-6-8-12(2)11-13(3)16(20)14(4)17(21)19-10-7-9-15(19)18(22)23/h11-12,14-16,20H,5-10H2,1-4H3,(H,22,23)/b13-11+/t12?,14-,15-,16-/m0/s1 |
| InChI Key | UUFOMZNZQYHUJH-UKUODDPASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H31NO4 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEBI:69210 |
| CHEMBL496273 |
| DTXSID801334777 |
| Q27137549 |
| (2S)-1-[(E,2S,3R)-3-hydroxy-2,4,6-trimethyldec-4-enoyl]pyrrolidine-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7759 | 77.59% |
| Caco-2 | + | 0.7447 | 74.47% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6611 | 66.11% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8544 | 85.44% |
| BSEP inhibitior | - | 0.7934 | 79.34% |
| P-glycoprotein inhibitior | - | 0.8347 | 83.47% |
| P-glycoprotein substrate | - | 0.5765 | 57.65% |
| CYP3A4 substrate | + | 0.5498 | 54.98% |
| CYP2C9 substrate | + | 0.5528 | 55.28% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.9153 | 91.53% |
| CYP2C9 inhibition | - | 0.8452 | 84.52% |
| CYP2C19 inhibition | - | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.8922 | 89.22% |
| CYP1A2 inhibition | - | 0.7582 | 75.82% |
| CYP2C8 inhibition | - | 0.9066 | 90.66% |
| CYP inhibitory promiscuity | - | 0.8021 | 80.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5584 | 55.84% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7115 | 71.15% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6741 | 67.41% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7087 | 70.87% |
| Acute Oral Toxicity (c) | III | 0.6630 | 66.30% |
| Estrogen receptor binding | - | 0.4942 | 49.42% |
| Androgen receptor binding | - | 0.6611 | 66.11% |
| Thyroid receptor binding | + | 0.5533 | 55.33% |
| Glucocorticoid receptor binding | + | 0.5614 | 56.14% |
| Aromatase binding | - | 0.6611 | 66.11% |
| PPAR gamma | - | 0.5872 | 58.72% |
| Honey bee toxicity | - | 0.9585 | 95.85% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9348 | 93.48% |
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 | 98.95% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.42% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.16% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.06% | 98.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.38% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.41% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.09% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.27% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.24% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.03% | 99.18% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.30% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.53% | 91.81% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 87.25% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.06% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.44% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.34% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.40% | 93.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 85.38% | 98.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.18% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.03% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.55% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.34% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.29% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.61% | 94.66% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.28% | 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 | 25058107 |
| LOTUS | LTS0141491 |
| wikiData | Q27137549 |