3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

Details

• Internal ID: 100316e5-f2c2-4fd3-bb53-94c1f3ac36fe
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives
• IUPAC Name: 3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
• SMILES (Canonical): C1=C2C(=C(C(=C1O)O)O)C3C(C(C(C(O3)CO)O)O)OC2=O
• SMILES (Isomeric): C1=C2C(=C(C(=C1O)O)O)C3C(C(C(C(O3)CO)O)O)OC2=O
• InChI: InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2
• InChI Key: GDYGAIKPBLFCKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₉
• Molecular Weight: 314.24 g/mol
• Exact Mass: 314.06378202 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -1.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	99.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.51%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.68%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.10%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.91%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.37%	99.17%

Plants that contains it

• Mallotus japonicus
• Peltophorum africanum
• Rodgersia podophylla
• Saxifraga stolonifera

Cross-Links

• PubChem: 14430151
• LOTUS: LTS0199880
• wikiData: Q105007025