Stachyanthuside A

Details

• Internal ID: 1d391bbf-1912-4f49-8c83-18d6321a7676
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
• SMILES (Canonical): COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C21H18O13/c1-30-16-7(23)2-5-11-10-6(20(29)34-18(11)16)3-8(13(25)17(10)33-19(5)28)31-21-15(27)14(26)12(24)9(4-22)32-21/h2-3,9,12,14-15,21-27H,4H2,1H3/t9-,12-,14+,15-,21-/m1/s1
• InChI Key: BBCVPHJIWIMGCN-OZJCBLQYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₁₃
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.07474062 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -0.40

Synonyms

• 864779-30-6
• [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-(beta-D-glucopyranosyloxy)-3,7-dihydroxy-8-methoxy-
• DTXSID301115025
• HY-N7679
• AKOS040758404
• CS-0135187
• 2-(beta-D-Glucopyranosyloxy)-3,7-dihydroxy-8-methoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione

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	99.66%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.89%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.85%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.29%	96.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.29%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.00%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.66%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.29%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.29%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.40%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.06%	96.00%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 11225342
• LOTUS: LTS0183409
• wikiData: Q104922645