3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
PubChem CID: 358022
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| Compound Synonyms | Oprea1_158450, Oprea1_447075, CHEMBL1982997, NSC617744, NSC-617744, NCI60_005329 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | Present in plants, especies cabbage and other crucifers. Ascorbigen is found in many foods, some of which are mung bean, guava, brassicas, and bitter gourd. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| Prediction Hob | 1.0 |
| Class | Furofurans |
| Xlogp | -0.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Isosorbides |
| Molecular Formula | C15H15NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OMSJCIOTCFHSIT-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-C-(1H-Indol-3-ylmethyl)-3-hexulofuranosonic acid g-lactone, 9CI |
| Substituent Name | Isosorbide, Indole or derivatives, Indole, Benzenoid, Substituted pyrrole, Monosaccharide, Gamma butyrolactone, Heteroaromatic compound, Tertiary alcohol, Pyrrole, Oxolane, Secondary alcohol, Polyol, Lactone, Hemiacetal, Carboxylic acid ester, Oxacycle, Azacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.09 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 305.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6200004727272725 |
| Inchi | InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2 |
| Smiles | C1C(C2C(O1)(C(C(=O)O2)(CC3=CNC4=CC=CC=C43)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all