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(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 7722ca1c-7637-476a-9f21-662ea350eca7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-27(24(38)22(36)19(9-31)45-29)46-28-25(39)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1/t18-,19-,21-,22-,23+,24+,25-,27-,28+,29-/m1/s1
InChI Key OHMJOPXOJGZQLD-RPOIPXSASA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H35O17+
Molecular Weight 655.60 g/mol
Exact Mass 655.18742464 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.48
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8511 85.11%
Caco-2 - 0.8988 89.88%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Nucleus 0.4282 42.82%
OATP2B1 inhibitior - 0.8512 85.12%
OATP1B1 inhibitior + 0.8755 87.55%
OATP1B3 inhibitior + 0.9728 97.28%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4642 46.42%
P-glycoprotein inhibitior - 0.4787 47.87%
P-glycoprotein substrate - 0.6326 63.26%
CYP3A4 substrate + 0.6312 63.12%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.8108 81.08%
CYP3A4 inhibition - 0.9617 96.17%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9226 92.26%
CYP1A2 inhibition - 0.8882 88.82%
CYP2C8 inhibition + 0.7435 74.35%
CYP inhibitory promiscuity - 0.7392 73.92%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.8383 83.83%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.5991 59.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6903 69.03%
Micronuclear + 0.6559 65.59%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9238 92.38%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8785 87.85%
Acute Oral Toxicity (c) III 0.6741 67.41%
Estrogen receptor binding + 0.8319 83.19%
Androgen receptor binding + 0.5502 55.02%
Thyroid receptor binding + 0.5607 56.07%
Glucocorticoid receptor binding + 0.5670 56.70%
Aromatase binding + 0.6860 68.60%
PPAR gamma + 0.7396 73.96%
Honey bee toxicity - 0.7269 72.69%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6427 64.27%

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 99.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.49% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.53% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.68% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.62% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.91% 97.36%
CHEMBL2581 P07339 Cathepsin D 87.66% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 86.54% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.36% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 85.82% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.07% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.09% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.00% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.34% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.71% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.38% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.93% 90.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.83% 92.68%
CHEMBL3194 P02766 Transthyretin 80.22% 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.
Solanum betaceum

Cross-Links

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PubChem 163189257
LOTUS LTS0135226
wikiData Q105192148