Delphinidin 3-glucosylglucoside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	a533f583-43c1-4d6b-a617-cf36d07ef7b7
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
IUPAC Name	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChI Key	WIIMVXRNTVGXEQ-LCENJUANSA-O
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₃₁O₁₇+
Molecular Weight	627.50 g/mol
Exact Mass	627.15612452 g/mol
Topological Polar Surface Area (TPSA)	281.00 Å²
XlogP	0.00
Atomic LogP (AlogP)	-2.09
H-Bond Acceptor	16
H-Bond Donor	12
Rotatable Bonds	7

Synonyms

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3-O-[Glucosyl-(1->?)-glucoside]

3,3',4',5,5',7-Hexahydroxyflavylium(1+)

3-O-(Glucosyl-(1->?)-glucoside)

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

(2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-1$l^(4)-chromen-1-ylium

RefChem:131640

Delphinidin 3-diglucoside

DTXSID001341532

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8494	84.94%
Caco-2	-	0.9266	92.66%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Nucleus	0.4431	44.31%
OATP2B1 inhibitior	-	0.5584	55.84%
OATP1B1 inhibitior	+	0.8719	87.19%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4581	45.81%
P-glycoprotein inhibitior	-	0.5704	57.04%
P-glycoprotein substrate	-	0.7394	73.94%
CYP3A4 substrate	+	0.5945	59.45%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8268	82.68%
CYP3A4 inhibition	-	0.9662	96.62%
CYP2C9 inhibition	-	0.9043	90.43%
CYP2C19 inhibition	-	0.8149	81.49%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.8934	89.34%
CYP2C8 inhibition	+	0.7747	77.47%
CYP inhibitory promiscuity	-	0.7658	76.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6229	62.29%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8993	89.93%
Skin irritation	-	0.8185	81.85%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.6891	68.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.7214	72.14%
Micronuclear	+	0.6259	62.59%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9093	90.93%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8179	81.79%
Acute Oral Toxicity (c)	IV	0.4162	41.62%
Estrogen receptor binding	+	0.8065	80.65%
Androgen receptor binding	+	0.5689	56.89%
Thyroid receptor binding	+	0.5970	59.70%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.7117	71.17%
PPAR gamma	+	0.7818	78.18%
Honey bee toxicity	-	0.7766	77.66%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6049	60.49%
Fish aquatic toxicity	+	0.7348	73.48%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.63%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.97%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.85%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.38%	83.57%
CHEMBL1951	P21397	Monoamine oxidase A	91.15%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.97%	99.15%
CHEMBL3194	P02766	Transthyretin	90.96%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.45%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.62%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	86.24%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.16%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.60%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.33%	86.33%
CHEMBL2424	Q04760	Glyoxalase I	83.85%	91.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.59%	89.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.58%	95.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.07%	92.62%
CHEMBL2581	P07339	Cathepsin D	81.82%	98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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