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[(2R,3S,4S,5R,6S)-6-[3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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 843018c2-c422-4fad-9d6d-2f276ed97b14
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1/t16-,20-,21+,23-,24-,25+,26-,27-,28+,29+,31-,32+,33+,34+/m0/s1
InChI Key BPKSCEYQFADAOR-VNVTWYLFSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H41O22+
Molecular Weight 801.70 g/mol
Exact Mass 801.20894793 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -3.41
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6013 60.13%
Caco-2 - 0.8979 89.79%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4438 44.38%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8434 84.34%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6922 69.22%
P-glycoprotein inhibitior + 0.6206 62.06%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.9707 97.07%
CYP2C9 inhibition - 0.9574 95.74%
CYP2C19 inhibition - 0.9341 93.41%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8783 87.83%
CYP2C8 inhibition + 0.7348 73.48%
CYP inhibitory promiscuity - 0.9013 90.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6933 69.33%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.8063 80.63%
Skin corrosion - 0.9540 95.40%
Ames mutagenesis + 0.5146 51.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8497 84.97%
Micronuclear + 0.5033 50.33%
Hepatotoxicity - 0.8216 82.16%
skin sensitisation - 0.9175 91.75%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9139 91.39%
Acute Oral Toxicity (c) III 0.6187 61.87%
Estrogen receptor binding + 0.7997 79.97%
Androgen receptor binding + 0.5891 58.91%
Thyroid receptor binding + 0.5236 52.36%
Glucocorticoid receptor binding - 0.5112 51.12%
Aromatase binding + 0.5832 58.32%
PPAR gamma + 0.7082 70.82%
Honey bee toxicity - 0.7328 73.28%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8424 84.24%

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 99.72% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.99% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.19% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.29% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.97% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.87% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 90.00% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 89.50% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.90% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.88% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.65% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.08% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.45% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.95% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.88% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.73% 92.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.05% 99.15%
CHEMBL226 P30542 Adenosine A1 receptor 83.60% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.49% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.48% 96.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.28% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.96% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.55% 90.00%

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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There are no matching plants.

Cross-Links

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PubChem 163190086
LOTUS LTS0235431
wikiData Q104942664