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

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 9f0e3dbc-2025-4c24-9002-245214bbd219
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
IUPAC Name 3-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H42O24/c37-8-19-24(45)27(48)29(50)34(57-19)55-16-2-1-11(3-15(16)41)32-18(6-13-14(40)4-12(39)5-17(13)54-32)56-36-31(52)33(26(47)21(59-36)10-53-23(44)7-22(42)43)60-35-30(51)28(49)25(46)20(9-38)58-35/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21+,24+,25+,26+,27-,28-,29-,30+,31+,33-,34+,35-,36+/m0/s1
InChI Key XXFRPBJBDCHDPB-DOLVFIEDSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H43O24+
Molecular Weight 859.70 g/mol
Exact Mass 859.21442723 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -4.30
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7926 79.26%
Caco-2 - 0.8932 89.32%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Nucleus 0.5257 52.57%
OATP2B1 inhibitior - 0.8503 85.03%
OATP1B1 inhibitior + 0.8921 89.21%
OATP1B3 inhibitior + 0.9519 95.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8722 87.22%
P-glycoprotein inhibitior + 0.6624 66.24%
P-glycoprotein substrate - 0.5775 57.75%
CYP3A4 substrate + 0.6550 65.50%
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 + 0.8211 82.11%
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 - 0.9009 90.09%
Skin irritation - 0.8329 83.29%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7943 79.43%
Micronuclear + 0.6359 63.59%
Hepatotoxicity - 0.7716 77.16%
skin sensitisation - 0.9073 90.73%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8213 82.13%
Acute Oral Toxicity (c) III 0.4367 43.67%
Estrogen receptor binding + 0.8061 80.61%
Androgen receptor binding + 0.5793 57.93%
Thyroid receptor binding - 0.5123 51.23%
Glucocorticoid receptor binding - 0.5964 59.64%
Aromatase binding + 0.5526 55.26%
PPAR gamma + 0.7149 71.49%
Honey bee toxicity - 0.7448 74.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8964 89.64%

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 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.10% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.47% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.07% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.36% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.61% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.81% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.29% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.23% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.19% 86.92%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.99% 83.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.91% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 81.68% 92.50%
CHEMBL3194 P02766 Transthyretin 81.68% 90.71%

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.
Allium cepa

Cross-Links

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PubChem 163190379
LOTUS LTS0204747
wikiData Q105344003