Primulin

Details

• Internal ID: da40465b-a834-4170-a936-484ec9e0b270
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: 2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
• InChI: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1
• InChI Key: PXUQTDZNOHRWLI-UHFFFAOYSA-O
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅O₁₂+
• Molecular Weight: 493.40 g/mol
• Exact Mass: 493.13460123 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 0.00

Synonyms

• Uliginosin
• Malvidin 3-O-beta-D-galactopyranoside
• FT-0775495

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	98.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.29%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.14%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.73%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.33%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.36%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.08%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.17%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.84%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.75%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.59%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.23%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	82.93%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.38%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.32%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%

Plants that contains it

• Bupleurum falcatum
• Cyclamen persicum
• Vaccinium myrtillus
• Vitis vinifera

Cross-Links

• PubChem: 3568969
• LOTUS: LTS0257288
• wikiData: Q104391060