N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid
PubChem CID: 25201824
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| Compound Synonyms | N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid, CHEBI:184657, 2-[[2-[2-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetyl]amino]butanedioic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C1CC1CCCCC1 |
| Np Classifier Class | Simple oxindole alkaloids |
| Deep Smiles | OCCOCOCCC=O)NCC=O)O))CC=O)O)))))))C=O)Ncc5cccc6))))))))))CCC6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C1OC1CCCCO1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[2-[2-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetyl]amino]butanedioic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24N2O12 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C1OC1CCCCO1 |
| Inchi Key | ANAVISFXAGVRIA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartate, 2-{[1-hydroxy-2-(2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl)ethylidene]amino}butanedioate, n-[[3-(beta-d-glucopyranosyloxy)-2,3-dihydro-2-oxo-1h-indol-3-yl]acetyl]a+ |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CNC(C)=O, CO, COC(C)OC, cNC(C)=O |
| Compound Name | N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid |
| Kingdom | Organic compounds |
| Exact Mass | 484.133 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.133 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 484.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31) |
| Smiles | C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)NC(CC(=O)O)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Aspartic acid and derivatives |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729