Pseudobaptisin

Details

• Internal ID: 03f08744-c5d8-498f-9c2a-6ae0bf5feadd
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)O)O
• InChI: InChI=1S/C28H30O14/c1-11-20(29)23(32)25(34)27(40-11)37-9-19-22(31)24(33)26(35)28(42-19)41-13-3-4-14-17(7-13)36-8-15(21(14)30)12-2-5-16-18(6-12)39-10-38-16/h2-8,11,19-20,22-29,31-35H,9-10H2,1H3
• InChI Key: BYSWVDZWRHOULM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₁₄
• Molecular Weight: 590.50 g/mol
• Exact Mass: 590.16355563 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: -0.80

Synonyms

• Pseudobaptisine
• NSC127487
• Pseudobaptigenin-7-rhamnoglucoside
• 25776-06-1
• Pseudobaptigenin, 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranoside
• NSC-127487
• 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-
• DTXSID50948640
• XP161625
• 3-(1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
• 3-(2H-1,3-Benzodioxol-5-yl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
• 4H-1-Benzopyran-4-one,3-benzodioxol-5-yl)-7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-

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	99.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.70%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.75%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.35%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.40%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.16%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	94.17%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.71%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.58%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.31%	95.93%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.62%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.57%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	88.05%	93.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.58%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.54%	97.36%
CHEMBL2039	P27338	Monoamine oxidase B	86.68%	92.51%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.49%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	86.33%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.27%	90.00%
CHEMBL3438	Q05513	Protein kinase C zeta	82.05%	88.48%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.34%	80.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.75%	80.33%

Plants that contains it

• Baptisia tinctoria

Cross-Links

• PubChem: 278171
• LOTUS: LTS0126795
• wikiData: Q104949883