Pterogynoside

Details

• Internal ID: 7d6079df-ca82-47d8-8667-9ce9d0a55880
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)OC)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)OC)O)O
• InChI: InChI=1S/C29H26O14/c1-11-21(35)26(42-28(38)13-7-17(33)25(39-2)18(34)8-13)23(37)29(40-11)43-27-22(36)20-16(32)9-15(31)10-19(20)41-24(27)12-3-5-14(30)6-4-12/h3-11,21,23,26,29-35,37H,1-2H3/t11-,21-,23+,26+,29-/m0/s1
• InChI Key: AYSKZHKNQWJAPA-BACFJZBESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₆O₁₄
• Molecular Weight: 598.50 g/mol
• Exact Mass: 598.13225550 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 2.70

Synonyms

• [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate

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	98.76%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.16%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.94%	95.64%
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.27%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.54%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.43%	94.00%
CHEMBL3194	P02766	Transthyretin	92.69%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.12%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.05%	99.23%
CHEMBL4208	P20618	Proteasome component C5	85.44%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.02%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	84.46%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.22%	90.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.70%	81.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.84%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.29%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.21%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.00%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.16%	91.19%

Plants that contains it

• Piper umbellatum
• Pterogyne nitens

Cross-Links

• PubChem: 24882501
• LOTUS: LTS0191019
• wikiData: Q104921356