Pulcherosine
PubChem CID: 124402
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pulcherosine, 126723-16-8, 5-(4''-(2-Carboxy-2-aminoethyl)phenoxy)-3,3'-dityrosine, 2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl]propanoic acid, (1,1'-Biphenyl)-3,3'-dipropanoic acid, alpha,alpha'-diamino-5-(4-(2-amino-2-carboxyethyl)phenoxy)-6,6'-dihydroxy-, (3(S)-(3(R*),3'(R*),5(R*)))-, 2-amino-3-(4-(5-(2-amino-2-carboxyethyl)-3-(5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl)-2-hydroxyphenoxy)phenyl)propanoic acid, CHEBI:193903, 5-[4-(2-Amino-2-carboxyethyl)phenoxy]-3,3'-dityrosine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCcccOcccccc6))CCC=O)O))N))))))))ccc6)cccccc6O))))CCC=O)O))N)))))))O))))))N |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Found in the primary cell walls of tomato cell cultures |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(C3CCCCC3)C2)CC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl]propanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -5.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H29N3O9 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2cccc(-c3ccccc3)c2)cc1 |
| Inchi Key | YLKSMWKXSSBSNR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 5-(4''-(2-Carboxy-2-aminoethyl)phenoxy)-3,3'-dityrosine, 5-[4-(2-Amino-2-carboxyethyl)phenoxy]-3,3'-dityrosine, 5-[4-(2-amino-2-Carboxyethyl)phenoxy]-3,3'-dityrosine, 2-Amino-3-(4-{[5,5'-bis(2-amino-2-carboxyethyl)-[1,1'-biphenyl]-2,2'-diyl]oxy}phenyl)propanoate, Pulcherosine, pulcherosine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, cO, cOc |
| Compound Name | Pulcherosine |
| Kingdom | Organic compounds |
| Exact Mass | 539.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 539.19 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 539.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H29N3O9/c28-19(25(33)34)9-13-1-4-16(5-2-13)39-23-12-15(11-21(30)27(37)38)8-18(24(23)32)17-7-14(3-6-22(17)31)10-20(29)26(35)36/h1-8,12,19-21,31-32H,9-11,28-30H2,(H,33,34)(H,35,36)(H,37,38) |
| Smiles | C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC(C(=O)O)N)O)CC(C(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Tyrosine and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776