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Andrographidin A

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

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Internal ID d28249ae-a205-4fcf-b2b4-62873afe214b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name (2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES (Canonical) COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC4C(C(C(C(O4)CO)O)O)O)OC
SMILES (Isomeric) COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1
InChI Key HTJQSWAVTHDBPX-PHKHNSMASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H26O10
Molecular Weight 462.40 g/mol
Exact Mass 462.15259702 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 0.70

Synonyms

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Andrographidine A
113963-37-4
UNII-KD098V596T
KD098V596T
(2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4H-1-Benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-7,8-dimethoxy-2-phenyl-, (2S)-
CHEBI:186955
AKOS040763589
FS-8309
Q27282187
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Andrographidin A

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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 98.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.09% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.41% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.06% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.24% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.77% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.25% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.62% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 85.54% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.25% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.43% 97.14%
CHEMBL2535 P11166 Glucose transporter 80.49% 98.75%

Plants that contains it

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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.
Andrographis paniculata

Cross-Links

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PubChem 13963762
LOTUS LTS0036227
wikiData Q27282187