Sudachiin A

Details

• Internal ID: 19eb64f9-40ce-4261-b954-c6376943b548
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 5,7-dihydroxy-6,8-dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O
• InChI: InChI=1S/C24H26O13/c1-32-13-6-9(4-5-11(13)36-24-19(30)18(29)16(27)14(8-25)37-24)12-7-10(26)15-17(28)22(33-2)20(31)23(34-3)21(15)35-12/h4-7,14,16,18-19,24-25,27-31H,8H2,1-3H3
• InChI Key: ZSAJLBLZRADOLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₁₃
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.13734088 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 0.80

Synonyms

• CHEBI:191469
• 5,7-dihydroxy-6,8-dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

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	97.58%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.51%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.20%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.61%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.12%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.79%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.35%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.86%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.78%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	86.20%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.64%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.16%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.06%	99.15%

Plants that contains it

• Citrus medica
• Melissa officinalis

Cross-Links

• PubChem: 73829938
• LOTUS: LTS0069870
• wikiData: Q105223040