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2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxychromen-4-one

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 84b4f5c1-4ff9-4d5b-a433-7c987e8522fc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40O21/c1-47-11-5-14(37)19-16(6-11)50-28(10-2-3-12(35)13(36)4-10)30(23(19)42)54-33-27(46)29(53-32-25(44)20(39)15(38)8-48-32)22(41)18(52-33)9-49-31-26(45)24(43)21(40)17(7-34)51-31/h2-6,15,17-18,20-22,24-27,29,31-41,43-46H,7-9H2,1H3/t15-,17-,18-,20-,21+,22+,24+,25-,26-,27+,29+,31-,32-,33+/m1/s1
InChI Key BIMRVPWDONYFME-BABKRHBOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O21
Molecular Weight 772.70 g/mol
Exact Mass 772.20620828 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -3.95
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4761 47.61%
Caco-2 - 0.9088 90.88%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5114 51.14%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.8977 89.77%
OATP1B3 inhibitior + 0.9679 96.79%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4631 46.31%
P-glycoprotein inhibitior - 0.4623 46.23%
P-glycoprotein substrate + 0.5698 56.98%
CYP3A4 substrate + 0.6839 68.39%
CYP2C9 substrate - 0.8415 84.15%
CYP2D6 substrate - 0.8515 85.15%
CYP3A4 inhibition - 0.9417 94.17%
CYP2C9 inhibition - 0.9488 94.88%
CYP2C19 inhibition - 0.9370 93.70%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.9224 92.24%
CYP2C8 inhibition + 0.7852 78.52%
CYP inhibitory promiscuity - 0.8596 85.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6677 66.77%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.8242 82.42%
Skin corrosion - 0.9582 95.82%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6945 69.45%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6476 64.76%
skin sensitisation - 0.9265 92.65%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9388 93.88%
Acute Oral Toxicity (c) III 0.7135 71.35%
Estrogen receptor binding + 0.8268 82.68%
Androgen receptor binding + 0.6519 65.19%
Thyroid receptor binding + 0.5202 52.02%
Glucocorticoid receptor binding - 0.5204 52.04%
Aromatase binding + 0.5582 55.82%
PPAR gamma + 0.6993 69.93%
Honey bee toxicity - 0.7234 72.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4193 41.93%

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 99.86% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.52% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.23% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.88% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.86% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.63% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.60% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.96% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.47% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.05% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.71% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.59% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.18% 99.17%
CHEMBL4208 P20618 Proteasome component C5 87.64% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.23% 95.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.25% 95.83%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.12% 95.64%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.03% 95.53%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.22% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.15% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.06% 92.62%

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.
Pongamia pinnata

Cross-Links

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PubChem 163028305
LOTUS LTS0252018
wikiData Q105100737