5-Amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID: 17787981
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gliadin from Wheat,, Gliadin from wheat, GLIADIN, 5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid, SCHEMBL25214575, HZWWPUTXBJEENE-UHFFFAOYSA-N, Tyrosylprolylglutaminylprolylglutamine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(C)C1CCCC1C(C)CCC1CCCCC1)C1CCCC1 |
| Np Classifier Class | Linear peptides, Tripeptides |
| Deep Smiles | NC=O)CCCC=O)NCCCC5C=O)NCC=O)O))CCC=O)N)))))))))))))NC=O)CCCCN5C=O)CCcccccc6))O))))))N |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Isolated from wheat flour or wheat gluten Gliadin is a glycoprotein present in wheat and several other cereals within the grass genus Triticum. Gliadins are prolamins and are separated on the basis of electrophoretic mobility and isoelectric focusing. Gliadin is found in wheat, cereals and cereal products, and common wheat. |
| Scaffold Graph Node Level | OC(NCC(O)N1CCCC1)C1CCCN1C(O)CCC1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H41N7O9 |
| Scaffold Graph Node Bond Level | O=C(NCC(=O)N1CCCC1)C1CCCN1C(=O)CCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZWWPUTXBJEENE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5517241379310345 |
| Logs | -2.213 |
| Rotatable Bond Count | 15.0 |
| Logd | -1.758 |
| Synonyms | Gliadins, alpha Gliadin, alpha-Gliadin, Tyr-pro-GLN-pro-GLN, alpha-Gliadin (43-47), Gliadin, Gliadophorin (43-47), gliadin, prolamines (gliadins) |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)N(C)C, CC(=O)O, CC(N)=O, CN, CNC(C)=O, cO |
| Compound Name | 5-Amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 631.297 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 631.297 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 631.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -1.4983260666666673 |
| Inchi | InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45) |
| Smiles | C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Oligopeptides |
| Np Classifier Superclass | Oligopeptides, Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362140 - 4. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all