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[(2S,3S,4S,5S,6R)-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2S,3S,4S,5S)-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 1ac975ad-a35e-41c5-af19-200270fe7f49
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3S,4S,5S,6R)-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H40O19/c1-11-21(39)24(42)26(44)33(47-11)50-16-8-17(37)20-19(9-16)51-29(14-4-6-15(36)7-5-14)30(23(20)41)53-34-27(45)31(28(12(2)48-34)49-13(3)35)52-32-25(43)22(40)18(38)10-46-32/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12+,18+,21+,22+,24+,25+,26-,27+,28+,31+,32+,33+,34-/m1/s1
InChI Key XPOMJTXGTOOETR-TXYDZNCISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40O19
Molecular Weight 752.70 g/mol
Exact Mass 752.21637904 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.68
H-Bond Acceptor 19
H-Bond Donor 9
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,5S,6R)-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2S,3S,4S,5S)-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 + 0.5953 59.53%
Caco-2 - 0.9015 90.15%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6084 60.84%
OATP2B1 inhibitior - 0.5667 56.67%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9322 93.22%
P-glycoprotein inhibitior + 0.6108 61.08%
P-glycoprotein substrate + 0.6493 64.93%
CYP3A4 substrate + 0.6976 69.76%
CYP2C9 substrate + 0.5319 53.19%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.9416 94.16%
CYP2C9 inhibition - 0.9599 95.99%
CYP2C19 inhibition - 0.9707 97.07%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8988 89.88%
CYP2C8 inhibition + 0.7370 73.70%
CYP inhibitory promiscuity - 0.9499 94.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6669 66.69%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.8318 83.18%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis + 0.6263 62.63%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear + 0.7333 73.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9284 92.84%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9021 90.21%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.7823 78.23%
Androgen receptor binding + 0.6473 64.73%
Thyroid receptor binding + 0.5164 51.64%
Glucocorticoid receptor binding + 0.5938 59.38%
Aromatase binding - 0.5075 50.75%
PPAR gamma + 0.7167 71.67%
Honey bee toxicity - 0.6988 69.88%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9189 91.89%

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 99.61% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.44% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.39% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.35% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.17% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.85% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.48% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.80% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.90% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.77% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.48% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.13% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.44% 99.23%
CHEMBL4208 P20618 Proteasome component C5 84.15% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.68% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.53% 94.42%
CHEMBL340 P08684 Cytochrome P450 3A4 82.99% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.76% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.48% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.41% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.65% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.11% 97.09%

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 162951856
LOTUS LTS0088881
wikiData Q105338890