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[(2S,3S,4S,6S)-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 748d6a2a-f77a-4df4-9d05-b5395062c0da
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3S,4S,6S)-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H40O17/c1-13-24(38)27(41)29(43)34(46-13)48-18-8-9-19-21(10-18)49-31(16-4-6-17(36)7-5-16)32(25(19)39)51-23-11-22(30(14(2)45-23)47-15(3)35)50-33-28(42)26(40)20(37)12-44-33/h4-10,13-14,20,22-24,26-30,33-34,36-38,40-43H,11-12H2,1-3H3/t13-,14-,20+,22-,23-,24-,26-,27+,28+,29+,30-,33+,34-/m0/s1
InChI Key GVOMLSWGNXDPPH-QNTNBCNTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40O17
Molecular Weight 720.70 g/mol
Exact Mass 720.22654980 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.36
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,6S)-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 + 0.5677 56.77%
Caco-2 - 0.8986 89.86%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6096 60.96%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8897 88.97%
OATP1B3 inhibitior + 0.9126 91.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9566 95.66%
P-glycoprotein inhibitior + 0.6451 64.51%
P-glycoprotein substrate + 0.7077 70.77%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate + 0.5616 56.16%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.9303 93.03%
CYP2C9 inhibition - 0.9376 93.76%
CYP2C19 inhibition - 0.9682 96.82%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.8645 86.45%
CYP2C8 inhibition + 0.7247 72.47%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6587 65.87%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.8293 82.93%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3902 39.02%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5569 55.69%
skin sensitisation - 0.9176 91.76%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9321 93.21%
Acute Oral Toxicity (c) III 0.5674 56.74%
Estrogen receptor binding + 0.8027 80.27%
Androgen receptor binding + 0.6459 64.59%
Thyroid receptor binding - 0.5055 50.55%
Glucocorticoid receptor binding + 0.5719 57.19%
Aromatase binding - 0.5315 53.15%
PPAR gamma + 0.6900 69.00%
Honey bee toxicity - 0.6813 68.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9233 92.33%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.77% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.75% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.30% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.36% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.30% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.72% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.07% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.15% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.55% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.26% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.66% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.61% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.47% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.28% 95.64%
CHEMBL340 P08684 Cytochrome P450 3A4 86.74% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.66% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.78% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.51% 92.94%
CHEMBL4208 P20618 Proteasome component C5 82.32% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.10% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.05% 97.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.00% 97.21%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.63% 97.53%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.48% 90.71%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.14% 80.33%

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.
Epimedium sagittatum

Cross-Links

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PubChem 5321056
NPASS NPC268312
LOTUS LTS0149799
wikiData Q105107446