3-[[(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: a00b6b2c-2ff2-4b94-8be6-c1e39c49b39f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: 3-[[(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• InChI: InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19+,20-,24+,25+,26+,27-,28-,29-,30+,31-,32+,34+,35+,36+/m0/s1
• InChI Key: WTWWJFYJOBVFTF-RUJQUQSCSA-O
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₃O₂₅+
• Molecular Weight: 875.70 g/mol
• Exact Mass: 875.20934185 g/mol
• Topological Polar Surface Area (TPSA): 403.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -4.94
• H-Bond Acceptor: 23
• H-Bond Donor: 15
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7926	79.26%
Caco-2	-	0.8879	88.79%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Nucleus	0.5257	52.57%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.8576	85.76%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8231	82.31%
P-glycoprotein inhibitior	+	0.6840	68.40%
P-glycoprotein substrate	-	0.7139	71.39%
CYP3A4 substrate	+	0.6233	62.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8548	85.48%
CYP3A4 inhibition	-	0.9204	92.04%
CYP2C9 inhibition	-	0.9430	94.30%
CYP2C19 inhibition	-	0.8961	89.61%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.8936	89.36%
CYP2C8 inhibition	+	0.7563	75.63%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.8329	83.29%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.6324	63.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7147	71.47%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.9073	90.73%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8380	83.80%
Acute Oral Toxicity (c)	III	0.4367	43.67%
Estrogen receptor binding	+	0.7938	79.38%
Androgen receptor binding	+	0.5782	57.82%
Thyroid receptor binding	-	0.5051	50.51%
Glucocorticoid receptor binding	-	0.5565	55.65%
Aromatase binding	+	0.5513	55.13%
PPAR gamma	+	0.6938	69.38%
Honey bee toxicity	-	0.7840	78.40%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6449	64.49%
Fish aquatic toxicity	+	0.8964	89.64%

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	98.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.72%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.76%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.00%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.96%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	88.88%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.53%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.72%	96.00%
CHEMBL3194	P02766	Transthyretin	83.17%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.96%	95.83%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.79%	95.64%
CHEMBL5255	O00206	Toll-like receptor 4	82.48%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.44%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.06%	82.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.63%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	80.33%	94.73%

Plants that contains it

• Clitoria ternatea

Cross-Links

• PubChem: 161604875
• LOTUS: LTS0046675
• wikiData: Q105312836