Aspereline G
| Internal ID | c7304cb0-7dfc-43bd-a51e-72243c29ec38 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H82N10O13/c1-19-26(4)32(50-37(65)42(7,8)53-34(62)31(25(2)3)49-38(66)44(11,12)55-39(67)45(13,14)51-27(5)59)35(63)54-46(15,16)40(68)56-43(9,10)36(64)48-30(23-58)33(61)52-47(17,18)41(69)57-22-20-21-29(57)24-70-28(6)60/h25-26,29-32,58H,19-24H2,1-18H3,(H,48,64)(H,49,66)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)(H,55,67)(H,56,68)/t26?,29-,30-,31-,32-/m0/s1 |
| InChI Key | JXSPVYCGDZZXPS-NEEIGIFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H82N10O13 |
| Molecular Weight | 995.20 g/mol |
| Exact Mass | 994.60628271 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | 0.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.38% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.51% | 97.21% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.77% | 98.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 94.66% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.13% | 96.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.78% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.69% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.77% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.25% | 93.67% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.23% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL3691 | Q13822 | Autotaxin | 89.36% | 96.39% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.92% | 96.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.54% | 96.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.04% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.01% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 86.95% | 93.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.60% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.57% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.41% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.02% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.95% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.09% | 86.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.26% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.61% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.42% | 96.90% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.91% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.24% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.95% | 89.50% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.80% | 98.57% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.58% | 98.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.52% | 92.86% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.27% | 97.47% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.21% | 95.52% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.11% | 97.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.39% | 90.24% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.04% | 96.85% |
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 | 139583471 |
| LOTUS | LTS0084556 |
| wikiData | Q75062954 |