Pelargonidin 3-sophoroside

Details

• Internal ID: f1afcd6f-290c-46f6-8082-307f7bc14c6c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: (2S,3R,5S)-2-[(2S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O)O)O
• InChI: InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17?,18?,19-,20-,21?,22?,23-,25?,26+,27-/m1/s1
• InChI Key: HASVPNDDKSXPGU-HYSOADAZSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₁O₁₅+
• Molecular Weight: 595.50 g/mol
• Exact Mass: 595.16629528 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 0.00

Synonyms

• LMPK12010018

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	99.14%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.37%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.96%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.37%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.36%	95.78%
CHEMBL242	Q92731	Estrogen receptor beta	90.47%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.75%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.90%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.46%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.93%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.36%	92.94%
CHEMBL3194	P02766	Transthyretin	84.82%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.35%	95.89%
CHEMBL3891	P07384	Calpain 1	82.60%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.78%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	81.47%	94.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.01%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.35%	95.83%

Plants that contains it

• Ipomoea nil
• Rubus idaeus

Cross-Links

• PubChem: 44256623
• LOTUS: LTS0182310
• wikiData: Q104391461