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3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-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 a2ba05f4-1014-4238-8474-f1e4440d5f4a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H46O24/c1-12-34(62-24(43)9-23(41)42)30(49)33(52)36(56-12)55-11-22-27(46)29(48)32(51)38(61-22)59-20-8-15-16(57-35(20)13-4-18(53-2)25(44)19(5-13)54-3)6-14(40)7-17(15)58-37-31(50)28(47)26(45)21(10-39)60-37/h4-8,12,21-22,26-34,36-39,45-52H,9-11H2,1-3H3,(H2-,40,41,42,44)/p+1/t12-,21+,22+,26+,27+,28-,29+,30-,31+,32+,33-,34-,36+,37+,38+/m0/s1
InChI Key HVQCUCVOZXRGOG-MYIWZZLDSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H47O24+
Molecular Weight 887.80 g/mol
Exact Mass 887.24572736 g/mol
Topological Polar Surface Area (TPSA) 361.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -2.96
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-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 - 0.7952 79.52%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.5569 55.69%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.8204 82.04%
OATP1B3 inhibitior + 0.9543 95.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7588 75.88%
P-glycoprotein inhibitior + 0.7038 70.38%
P-glycoprotein substrate + 0.6298 62.98%
CYP3A4 substrate + 0.6679 66.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8546 85.46%
CYP3A4 inhibition - 0.9647 96.47%
CYP2C9 inhibition - 0.9431 94.31%
CYP2C19 inhibition - 0.9496 94.96%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.9220 92.20%
CYP2C8 inhibition + 0.7840 78.40%
CYP inhibitory promiscuity - 0.9434 94.34%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6768 67.68%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.8469 84.69%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.6624 66.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7408 74.08%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9219 92.19%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8991 89.91%
Acute Oral Toxicity (c) III 0.6832 68.32%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding + 0.5642 56.42%
Thyroid receptor binding + 0.5345 53.45%
Glucocorticoid receptor binding + 0.6816 68.16%
Aromatase binding + 0.6082 60.82%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.7377 73.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7549 75.49%
Fish aquatic toxicity + 0.7256 72.56%

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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.02% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.31% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.13% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.12% 97.36%
CHEMBL2581 P07339 Cathepsin D 93.31% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.09% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.59% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.78% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.81% 99.15%
CHEMBL5255 O00206 Toll-like receptor 4 86.20% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.47% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.13% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.89% 95.56%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 82.06% 95.44%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.68% 92.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.93% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 80.61% 94.73%

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.
Oxalis triangularis

Cross-Links

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PubChem 163192948
LOTUS LTS0110429
wikiData Q105034382