PlantaeDB Logo
Login Sign-up

Ascorbigen

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 399f0dde-dc23-4301-8ad2-a6636628be54
Taxonomy Organoheterocyclic compounds > Furofurans > Isosorbides
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
SMILES (Canonical) C1C(C2C(O1)(C(C(=O)O2)(CC3=CNC4=CC=CC=C43)O)O)O
SMILES (Isomeric) C1[C@@H]([C@@H]2[C@](O1)(C(C(=O)O2)(CC3=CNC4=CC=CC=C43)O)O)O
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
InChI Key OMSJCIOTCFHSIT-KNUOEEMSSA-N
Popularity 44 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H15NO6
Molecular Weight 305.28 g/mol
Exact Mass 305.08993720 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP -0.50

Synonyms

Top
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
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
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
SCHEMBL14163965
CHEBI:64944
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Ascorbigen

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.48% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.19% 88.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.90% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.02% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.37% 94.75%
CHEMBL2581 P07339 Cathepsin D 91.97% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.75% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.27% 83.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.01% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.79% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.88% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.35% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.07% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.05% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 86.61% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.55% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.27% 94.62%
CHEMBL2996 Q05655 Protein kinase C delta 83.29% 97.79%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.08% 96.39%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.80% 95.56%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Arabidopsis thaliana

Cross-Links

Top
PubChem 3081416
LOTUS LTS0274613
wikiData Q27133543