Tumonoic Acid F
| Internal ID | b4f3129d-3c7a-43a3-b462-a8179997260a |
| 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-[(2S,3S)-3-acetyloxy-2,4-dimethyldodecanoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-12-15(2)19(27-17(4)23)16(3)20(24)22-14-11-13-18(22)21(25)26/h15-16,18-19H,5-14H2,1-4H3,(H,25,26)/t15?,16-,18-,19-/m0/s1 |
| InChI Key | PFYSYVJVRRSPAP-PVRLSMEHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H37NO5 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| CHEBI:69211 |
| CHEMBL497483 |
| DTXSID801047487 |
| Q27137550 |
| (2S)-1-[(2S,3S)-3-acetyloxy-2,4-dimethyldodecanoyl]pyrrolidine-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7738 | 77.38% |
| Caco-2 | + | 0.5123 | 51.23% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6948 | 69.48% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9337 | 93.37% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5403 | 54.03% |
| P-glycoprotein inhibitior | - | 0.5403 | 54.03% |
| P-glycoprotein substrate | - | 0.5687 | 56.87% |
| CYP3A4 substrate | + | 0.5864 | 58.64% |
| CYP2C9 substrate | + | 0.7028 | 70.28% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.8217 | 82.17% |
| CYP2C9 inhibition | - | 0.8772 | 87.72% |
| CYP2C19 inhibition | - | 0.8163 | 81.63% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | - | 0.8320 | 83.20% |
| CYP2C8 inhibition | - | 0.8500 | 85.00% |
| CYP inhibitory promiscuity | - | 0.7063 | 70.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8610 | 86.10% |
| Skin irritation | - | 0.8476 | 84.76% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4412 | 44.12% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7584 | 75.84% |
| skin sensitisation | - | 0.9032 | 90.32% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.7145 | 71.45% |
| Estrogen receptor binding | + | 0.7062 | 70.62% |
| Androgen receptor binding | + | 0.5793 | 57.93% |
| Thyroid receptor binding | - | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | + | 0.6037 | 60.37% |
| Aromatase binding | - | 0.6628 | 66.28% |
| PPAR gamma | - | 0.6083 | 60.83% |
| Honey bee toxicity | - | 0.9465 | 94.65% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6962 | 69.62% |
| Fish aquatic toxicity | + | 0.9055 | 90.55% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.87% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.67% | 92.86% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.72% | 92.12% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.09% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.76% | 94.66% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.55% | 95.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.86% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.41% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.86% | 98.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.32% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.26% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.17% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.14% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.11% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.96% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.92% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.38% | 92.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.29% | 95.36% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.20% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.03% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.03% | 99.18% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.89% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.81% | 91.19% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.40% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.54% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.40% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.23% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.87% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.82% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.94% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.93% | 93.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.42% | 96.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.09% | 98.24% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.04% | 90.24% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 25058103 |
| LOTUS | LTS0139869 |
| wikiData | Q27137550 |