1-O-beta-D-Glucopyranosyl anthranilate
PubChem CID: 70684367
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| Compound Synonyms | anthraniloyl-O-glucose, D-Glucose 1-anthranilate, anthranilate-beta-glucoside, anthraniloyl-O-glucopyranose, anthranilic acid-beta-glucoside, beta-Glucopyranosyl anthranilate, CHEMBL2063298, CHEBI:176467, 2-aminobenzoic acid-beta-glucoside, 1-O-beta-D-Glucopyranosyl anthranilate, anthranilic acid, beta-D-glucosyl ester, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-aminobenzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)cccccc6N)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-aminobenzoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H17NO7 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)c1ccccc1 |
| Inchi Key | GTQKOJVFDJDUGN-HMUNZLOLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | anthranilic-acid-glucoside, anthraniloyl-o-glucose |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)O[C@@H](C)OC, cN |
| Compound Name | 1-O-beta-D-Glucopyranosyl anthranilate |
| Exact Mass | 299.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 299.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 |
| Smiles | C1=CC=C(C(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Costata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tecoma Stans (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279