Virginiafactin B
| Internal ID | 472e39a9-b2fc-4354-8cad-9b3f0b48027f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid |
| SMILES (Canonical) | CCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)O |
| SMILES (Isomeric) | CCCCCCC[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)O |
| InChI | InChI=1S/C54H99N9O13/c1-14-16-17-18-19-20-36(65)28-45(67)56-38(23-30(3)4)48(69)59-39(24-31(5)6)49(70)57-37(21-22-44(55)66)47(68)58-40(25-32(7)8)51(72)62-43(29-64)52(73)63-46(35(13)15-2)53(74)60-41(26-33(9)10)50(71)61-42(54(75)76)27-34(11)12/h30-43,46,64-65H,14-29H2,1-13H3,(H2,55,66)(H,56,67)(H,57,70)(H,58,68)(H,59,69)(H,60,74)(H,61,71)(H,62,72)(H,63,73)(H,75,76)/t35-,36+,37+,38-,39-,40-,41+,42-,43+,46-/m0/s1 |
| InChI Key | QXRJHCKZVAJRMP-LEIMUPEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H99N9O13 |
| Molecular Weight | 1082.40 g/mol |
| Exact Mass | 1081.73623425 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.67% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.63% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.41% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.12% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.21% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.31% | 98.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.29% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.19% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 94.79% | 97.43% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.31% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.25% | 92.08% |
| CHEMBL4801 | P29466 | Caspase-1 | 93.75% | 96.85% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.69% | 97.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.08% | 89.63% |
| CHEMBL3776 | Q14790 | Caspase-8 | 92.92% | 97.06% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.92% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.62% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.58% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.10% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.05% | 91.81% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.04% | 98.05% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.92% | 99.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.70% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.59% | 90.71% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.23% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.04% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.00% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.65% | 93.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 87.91% | 98.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.59% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.83% | 96.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.83% | 98.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.63% | 87.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.61% | 98.03% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 86.20% | 97.50% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 85.95% | 95.20% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.39% | 89.50% |
| CHEMBL2334 | P42574 | Caspase-3 | 85.22% | 98.25% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 85.13% | 93.85% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.26% | 92.26% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.63% | 92.32% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.13% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.34% | 97.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.26% | 98.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.13% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.93% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.73% | 95.38% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 80.67% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.56% | 96.90% |
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 | 146684685 |
| LOTUS | LTS0126284 |
| wikiData | Q105229836 |