Delphinidin 3-O-arabinoside

Details

• Internal ID: 4f8d5dd2-9fb4-4de7-b0ef-ec75884d03e5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: (2R,3R,4S,5S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]([C@H]([C@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26)/p+1/t13-,17-,18+,20+/m0/s1
• InChI Key: XZUBZVMZVWFBNE-RDOJZNBBSA-O
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉O₁₁+
• Molecular Weight: 435.40 g/mol
• Exact Mass: 435.09273642 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 0.00

Synonyms

• DTXSID401341477

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	99.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.24%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.42%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.78%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.59%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.55%	99.15%
CHEMBL3194	P02766	Transthyretin	88.83%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.92%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.63%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.29%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.51%	89.62%
CHEMBL1937	Q92769	Histone deacetylase 2	85.07%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.72%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.23%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.55%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.13%	99.17%
CHEMBL204	P00734	Thrombin	80.70%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.42%	95.56%

Plants that contains it

• Rubus idaeus
• Vaccinium angustifolium
• Vaccinium corymbosum

Cross-Links

• PubChem: 25087690
• LOTUS: LTS0214645
• wikiData: Q104667383