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[(3S,4R,5S,6S)-6-[4,5-dihydroxy-2-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-4,5-dihydroxyoxan-3-yl] 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 6d507f77-afa7-4ebb-84e5-83c219184802
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(3S,4R,5S,6S)-6-[4,5-dihydroxy-2-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H30O17/c1-9(30)41-20-8-40-27(25(38)23(20)36)44-17-5-13(32)12(31)4-11(17)16-6-15(34)21-14(33)2-10(3-18(21)43-16)42-28-26(39)24(37)22(35)19(7-29)45-28/h2-6,19-20,22-29,31-33,35-39H,7-8H2,1H3/t19-,20+,22-,23+,24+,25+,26-,27+,28-/m1/s1
InChI Key GBYRRWUDRLYBIP-CFPYPUSESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H30O17
Molecular Weight 638.50 g/mol
Exact Mass 638.14829948 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.86
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5S,6S)-6-[4,5-dihydroxy-2-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-4,5-dihydroxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6623 66.23%
Caco-2 - 0.9058 90.58%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6413 64.13%
OATP2B1 inhibitior - 0.5697 56.97%
OATP1B1 inhibitior + 0.8873 88.73%
OATP1B3 inhibitior + 0.9717 97.17%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8269 82.69%
P-glycoprotein inhibitior - 0.4337 43.37%
P-glycoprotein substrate + 0.5114 51.14%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate + 0.5402 54.02%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.9392 93.92%
CYP2C9 inhibition - 0.8726 87.26%
CYP2C19 inhibition - 0.9011 90.11%
CYP2D6 inhibition - 0.9714 97.14%
CYP1A2 inhibition - 0.8936 89.36%
CYP2C8 inhibition + 0.5544 55.44%
CYP inhibitory promiscuity - 0.7930 79.30%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6748 67.48%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.8487 84.87%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis + 0.5536 55.36%
Human Ether-a-go-go-Related Gene inhibition + 0.6997 69.97%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9200 92.00%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8553 85.53%
Acute Oral Toxicity (c) III 0.5234 52.34%
Estrogen receptor binding + 0.7826 78.26%
Androgen receptor binding + 0.6216 62.16%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4749 47.49%
Aromatase binding - 0.5229 52.29%
PPAR gamma + 0.6645 66.45%
Honey bee toxicity - 0.6103 61.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7049 70.49%
Fish aquatic toxicity + 0.8644 86.44%

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 99.59% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.05% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.42% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 94.98% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 94.81% 91.49%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.61% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.96% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.45% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.30% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.42% 99.17%
CHEMBL3194 P02766 Transthyretin 88.18% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.80% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.48% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.10% 86.33%
CHEMBL4208 P20618 Proteasome component C5 84.60% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.57% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.88% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.49% 96.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.32% 82.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.54% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.40% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 80.37% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.35% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.09% 99.23%

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.
Hypochaeris maculata

Cross-Links

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PubChem 163088988
LOTUS LTS0064691
wikiData Q105267151