Chamaejasmenin B

Details

• Internal ID: d91ee9b6-6f59-4b0d-8a8c-528b2ba3b622
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: (2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC
• SMILES (Isomeric): COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC
• InChI: InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28-,31-,32-/m1/s1
• InChI Key: BTCICADMSGBCKA-QWWQXMGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₁₀
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.15259702 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 5.30

Synonyms

• 89595-71-1
• Chamaejasmenin A
• (2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• DTXSID50904842
• HY-N7486
• AKOS040761479
• FS-7474
• CS-0129945

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	98.88%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.33%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.90%	99.15%
CHEMBL4208	P20618	Proteasome component C5	91.41%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.39%	96.09%
CHEMBL240	Q12809	HERG	91.37%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.69%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.88%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.34%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.55%	96.12%
CHEMBL2535	P11166	Glucose transporter	87.43%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.66%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.65%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.58%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	82.43%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.91%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.34%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.12%	93.99%

Plants that contains it

• Stellera chamaejasme
• Wikstroemia sikokiana

Cross-Links

• PubChem: 21676273
• LOTUS: LTS0136882
• wikiData: Q82873518