Justicidinoside B

Details

• Internal ID: 16babfa2-1e8f-4cae-bd3f-1cee5bd80b95
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 4,6,7-trimethoxy-9-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]-3H-benzo[f][2]benzofuran-1-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4OC6C(C(C(C(O6)CO)O)O)O)OCO5)OC
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCO5)OC
• InChI: InChI=1S/C28H28O13/c1-34-16-4-11-12(5-17(16)35-2)26(36-3)14-9-37-27(33)22(14)21(11)13-6-18-19(39-10-38-18)7-15(13)40-28-25(32)24(31)23(30)20(8-29)41-28/h4-7,20,23-25,28-32H,8-10H2,1-3H3/t20-,23-,24+,25-,28-/m1/s1
• InChI Key: RPXZQTXVGVFJBF-CDQGRTFESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₁₃
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.15299094 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 1.80

Synonyms

• 4,6,7-trimethoxy-9-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]-3H-benzo[f][2]benzofuran-1-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	99.23%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.90%	96.77%
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.00%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.47%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.54%	92.62%
CHEMBL2535	P11166	Glucose transporter	90.34%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.25%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.82%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.86%	99.17%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	86.73%	92.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.07%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL4208	P20618	Proteasome component C5	85.20%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.03%	96.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.37%	82.67%

Plants that contains it

• Justicia procumbens

Cross-Links

• PubChem: 10507308
• LOTUS: LTS0059123
• wikiData: Q105243127