Tasiamide C
| Internal ID | 5ba31e37-00a3-4120-86f6-01d1a184fa53 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)C(CC(=O)N)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)O |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H](CC(=O)N)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)O |
| InChI | InChI=1S/C40H62N6O11/c1-11-24(6)31(43-34(49)28(21-30(41)47)44(8)38(53)33(23(4)5)57-40(55)32(48)22(2)3)35(50)42-25(7)36(51)45(9)29(20-26-16-13-12-14-17-26)37(52)46-19-15-18-27(46)39(54)56-10/h12-14,16-17,22-25,27-29,31-33,48H,11,15,18-21H2,1-10H3,(H2,41,47)(H,42,50)(H,43,49)/t24-,25-,27-,28-,29-,31-,32?,33?/m0/s1 |
| InChI Key | BYTYMIKFZHSRBS-BJKRCKPDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H62N6O11 |
| Molecular Weight | 803.00 g/mol |
| Exact Mass | 802.44765682 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 20 |
| methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate |
| methyl (2S)-1-((2R)-2-(((2S)-2-(((2R,3S)-2-(((2S)-5-amino-2-(((2R)-2-((2S)-2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl)-methylamino)-5-oxopentanoyl)amino)-3-methylpentanoyl)amino)propanoyl)-methylamino)-3-phenylpropanoyl)pyrrolidine-2-carboxylate |
| methyl (2S)-1-((2R)-2-((2S)-2-((2S,3S)-2-((2S)-4-carbamoyl-2-((2R)-2-(((2S)-2-hydroxy-3-methylbutanoyl)oxy)-N,3-dimethylbutanamido)butanamido)-3-methylpentanamido)-N-methylpropanamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylate |
| methyl (2S)-1-((2S)-2-(((2S)-2-(((2S,3S)-2-(((2S)-4-amino-2-((2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl)-methylamino)-4-oxobutanoyl)amino)-3-methylpentanoyl)amino)propanoyl)-methylamino)-3-phenylpropanoyl)pyrrolidine-2-carboxylate |
| methyl (2S)-1-[(2R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-N,3-dimethylbutanamido]butanamido]-3-methylpentanamido]-N-methylpropanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate |
| methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3S)-2-[[(2S)-5-amino-2-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate |
| RefChem:187479 |
| CHEBI:220263 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6856 | 68.56% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6285 | 62.85% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7693 | 76.93% |
| P-glycoprotein inhibitior | + | 0.7748 | 77.48% |
| P-glycoprotein substrate | + | 0.8551 | 85.51% |
| CYP3A4 substrate | + | 0.7200 | 72.00% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.5542 | 55.42% |
| CYP2C9 inhibition | - | 0.8131 | 81.31% |
| CYP2C19 inhibition | - | 0.7689 | 76.89% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | - | 0.8759 | 87.59% |
| CYP2C8 inhibition | + | 0.5714 | 57.14% |
| CYP inhibitory promiscuity | - | 0.9239 | 92.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6779 | 67.79% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.8047 | 80.47% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3855 | 38.55% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8915 | 89.15% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5718 | 57.18% |
| Acute Oral Toxicity (c) | III | 0.6488 | 64.88% |
| Estrogen receptor binding | + | 0.8010 | 80.10% |
| Androgen receptor binding | + | 0.6820 | 68.20% |
| Thyroid receptor binding | + | 0.5668 | 56.68% |
| Glucocorticoid receptor binding | + | 0.7029 | 70.29% |
| Aromatase binding | + | 0.6250 | 62.50% |
| PPAR gamma | + | 0.7862 | 78.62% |
| Honey bee toxicity | - | 0.7663 | 76.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9073 | 90.73% |
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 | 99.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.29% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.84% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 95.40% | 96.01% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.87% | 98.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.02% | 93.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.08% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.53% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.46% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.92% | 91.19% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.64% | 98.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.86% | 97.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.43% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.41% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.16% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.65% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.65% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.96% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 84.68% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.45% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.33% | 93.03% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.41% | 98.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.18% | 96.47% |
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 | 102367680 |
| LOTUS | LTS0101959 |
| wikiData | Q104949933 |