Ascorbigen
PubChem CID: 3081416
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| Compound Synonyms | Ascorbigen, 8075-98-7, indol-3-ylmethyl-ascorbate, UNII-6269HY0G9R, 6269HY0G9R, (3S,3aR,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one, CHEBI:64944, DTXSID00230587, (3aS,6S,6aR)-3,3a,6-trihydroxy-3-(1H-indol-3-ylmethyl)tetrahydrofuro[3,2-b]furan-2(3H)-one, alpha-L-lyxo-3-Hexulofuranosonic acid, 2-C-(1H-indol-3-ylmethyl)-, gamma-lactone, mixt. with 2-C-(1H-indol-3-ylmethyl)-alpha-L-xylo-3-hexulofuranosonic acid gamma-lactone, 4,5,8-Trihydroxy-4-(1H-indol-3-ylmethyl)-2,6-dioxabicyclo[3.3.0]octan-3-one, (3aS,6S,6aR)-3,3a,6-trihydroxy-3-(1H-indol-3-ylmethyl)tetrahydrofuro(3,2-b)furan-2(3H)-one, (3S,3aR,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo(3,2-b)furan-5-one, ASCORBIGEN [MI], 2-C-(1H-Indol-3-ylmethyl)-3-hexulofuranosonic acid g-lactone, 9CI, SCHEMBL14163965, DTXCID30153078, FA66351, Q27133543, ALPHA-L-THREO-3-HEXULOFURANOSONIC ACID, 2-C-(1H-INDOL-3-YLMETHYL)-, GAMMA-LACTONE, (3AS,6S,6aR)-3-((1H-indol-3-yl)methyl)-3,3a,6-trihydroxytetrahydrofuro[3,2-b]furan-2(3H)-one, .ALPHA.-L-THREO-3-HEXULOFURANOSONIC ACID, 2-C-(1H-INDOL-3-YLMETHYL)-, .GAMMA.-LACTONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC2C1CC1CCC2CCCCC21 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | O[C@H]CO[C@][C@@H]5OC=O)C5O)Ccc[nH]cc5cccc6))))))))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Furofurans |
| Scaffold Graph Node Level | OC1OC2CCOC2C1CC1CNC2CCCCC12 |
| Classyfire Subclass | Isosorbides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H15NO6 |
| Scaffold Graph Node Bond Level | O=C1OC2CCOC2C1Cc1c[nH]c2ccccc12 |
| Inchi Key | OMSJCIOTCFHSIT-KNUOEEMSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ascorbigen |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@](C)(C)O, c[nH]c |
| Compound Name | Ascorbigen |
| Exact Mass | 305.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.09 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 305.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t11-,12+,14?,15-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]2[C@](O1)(C(C(=O)O2)(CC3=CNC4=CC=CC=C43)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279