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Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside

Table of Contents

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 e691546c-a8c7-481b-82a1-ead368eddc5a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name [(2S,3R,5R)-2-[(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)52)3-6-30(50)66-39-31(51)22(49)15-60-42(39)67-40-36(56)34(54)29(14-45)65-43(40)63-27-12-19-23(61-38(27)17-4-5-20(47)21(48)9-17)10-18(46)11-24(19)62-41-37(57)35(55)33(53)28(13-44)64-41/h3-12,22,28-29,31,33-37,39-45,49,51,53-57H,13-15H2,1-2H3,(H3-,46,47,48,50,52)/p+1/t22-,28?,29?,31?,33-,34-,35+,36+,37?,39-,40?,41-,42+,43-/m1/s1
InChI Key HKRACDHMWOGFKJ-ODJWTQCBSA-O
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H49O24+
Molecular Weight 949.80 g/mol
Exact Mass 949.26137743 g/mol
Topological Polar Surface Area (TPSA) 364.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.69
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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LMPK12010195

2D Structure

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2D Structure of Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6392 63.92%
Caco-2 - 0.8751 87.51%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Nucleus 0.4926 49.26%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.9659 96.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8199 81.99%
P-glycoprotein inhibitior + 0.7208 72.08%
P-glycoprotein substrate + 0.6334 63.34%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 0.8076 80.76%
CYP2D6 substrate - 0.8569 85.69%
CYP3A4 inhibition - 0.9286 92.86%
CYP2C9 inhibition - 0.9389 93.89%
CYP2C19 inhibition - 0.9137 91.37%
CYP2D6 inhibition - 0.9025 90.25%
CYP1A2 inhibition - 0.9101 91.01%
CYP2C8 inhibition + 0.8513 85.13%
CYP inhibitory promiscuity - 0.8264 82.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6697 66.97%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.8181 81.81%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7182 71.82%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.8216 82.16%
skin sensitisation - 0.8918 89.18%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9725 97.25%
Acute Oral Toxicity (c) III 0.6860 68.60%
Estrogen receptor binding + 0.7630 76.30%
Androgen receptor binding + 0.6199 61.99%
Thyroid receptor binding + 0.5657 56.57%
Glucocorticoid receptor binding + 0.6315 63.15%
Aromatase binding + 0.5476 54.76%
PPAR gamma + 0.7439 74.39%
Honey bee toxicity - 0.6574 65.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.8077 80.77%

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 99.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.28% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.81% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.71% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.85% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.56% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.00% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.77% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.24% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.12% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.23% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.09% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.15% 99.17%
CHEMBL3194 P02766 Transthyretin 87.02% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.01% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 86.97% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.94% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.17% 94.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.81% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.73% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.71% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.15% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 85.00% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.91% 92.62%
CHEMBL4208 P20618 Proteasome component C5 84.01% 90.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.55% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.69% 95.83%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Arabidopsis thaliana

Cross-Links

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PubChem 44256800
LOTUS LTS0168515
wikiData Q23464998