Tumonoic Acid B
| Internal ID | b735daed-b6f7-4ac3-b8b2-96b8abd753f6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | (2S)-2-[(2R,3S)-2-[(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H47NO8/c1-7-9-10-11-12-13-15-19(4)23(30)20(5)25(31)29-17-14-16-22(29)27(34)37-24(18(3)8-2)28(35)36-21(6)26(32)33/h15,18,20-24,30H,7-14,16-17H2,1-6H3,(H,32,33)/b19-15+/t18-,20+,21-,22-,23+,24+/m0/s1 |
| InChI Key | HYPDCGGBAFGHKA-JILBMGCCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H47NO8 |
| Molecular Weight | 525.70 g/mol |
| Exact Mass | 525.33016746 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| Tumonoate b |
| (2S)-2-((2R,3S)-2-((2S)-1-((E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl)pyrrolidine-2-carbonyl)oxy-3-methylpentanoyl)oxypropanoic acid |
| (2S)-2-[(2R,3S)-2-[(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxypropanoic acid |
| RefChem:192500 |
| CHEBI:69208 |
| DTXSID101335324 |
| Q27137547 |
| (2S)-2-{[(2R,3S)-2-({1-[(2R,3S,4E)-3-Hydroxy-2,4-dimethyldodec-4-enoyl]-L-prolyl}oxy)-3-methylpentanoyl]oxy}propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6894 | 68.94% |
| Caco-2 | - | 0.7284 | 72.84% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6241 | 62.41% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5839 | 58.39% |
| P-glycoprotein inhibitior | + | 0.6836 | 68.36% |
| P-glycoprotein substrate | + | 0.5081 | 50.81% |
| CYP3A4 substrate | + | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.8884 | 88.84% |
| CYP2C9 inhibition | - | 0.8118 | 81.18% |
| CYP2C19 inhibition | - | 0.7176 | 71.76% |
| CYP2D6 inhibition | - | 0.8627 | 86.27% |
| CYP1A2 inhibition | - | 0.7448 | 74.48% |
| CYP2C8 inhibition | + | 0.4873 | 48.73% |
| CYP inhibitory promiscuity | - | 0.6956 | 69.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6052 | 60.52% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5542 | 55.42% |
| skin sensitisation | - | 0.8646 | 86.46% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7542 | 75.42% |
| Acute Oral Toxicity (c) | III | 0.6595 | 65.95% |
| Estrogen receptor binding | + | 0.7116 | 71.16% |
| Androgen receptor binding | + | 0.6404 | 64.04% |
| Thyroid receptor binding | - | 0.6129 | 61.29% |
| Glucocorticoid receptor binding | + | 0.6470 | 64.70% |
| Aromatase binding | - | 0.5322 | 53.22% |
| PPAR gamma | - | 0.5970 | 59.70% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5689 | 56.89% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 | 99.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.73% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.34% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.24% | 93.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.37% | 92.12% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.35% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.45% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.88% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.77% | 98.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.14% | 96.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.95% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.72% | 100.00% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 89.70% | 90.65% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.54% | 99.18% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.15% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.45% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.38% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.32% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.92% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.71% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.57% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.93% | 90.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.30% | 91.81% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 84.84% | 98.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.71% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.61% | 97.47% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.57% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.55% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.32% | 95.50% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 83.85% | 94.05% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.57% | 96.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.44% | 95.52% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.83% | 97.09% |
| CHEMBL4683 | Q12884 | Fibroblast activation protein alpha | 82.74% | 93.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.74% | 96.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.56% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.54% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.45% | 93.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.09% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.92% | 90.71% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 80.59% | 98.44% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10554104 |
| LOTUS | LTS0214669 |
| wikiData | Q27137547 |