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[(2S,3S,4S,5S,6R)-6-(acetyloxymethyl)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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 05ddd9b6-a516-4207-803f-3c3d3de407d4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3S,4S,5S,6R)-6-(acetyloxymethyl)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H40O19/c1-17(41)52-16-29-33(48)35(50)36(57-30(46)10-5-18-3-7-20(42)8-4-18)39(56-29)58-37-34(49)32(47)28(15-40)55-38(37)53-21-12-23(44)31-24(45)14-25(54-27(31)13-21)19-6-9-22(43)26(11-19)51-2/h3-14,28-29,32-40,42-44,47-50H,15-16H2,1-2H3/b10-5+/t28-,29+,32-,33+,34+,35-,36-,37-,38-,39-/m0/s1
InChI Key RNPGTFZSTFNLEF-VSVVOUGQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H40O19
Molecular Weight 812.70 g/mol
Exact Mass 812.21637904 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.42
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,5S,6R)-6-(acetyloxymethyl)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5970 59.70%
Caco-2 - 0.8923 89.23%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4989 49.89%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8714 87.14%
OATP1B3 inhibitior + 0.9769 97.69%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8201 82.01%
P-glycoprotein inhibitior + 0.6753 67.53%
P-glycoprotein substrate + 0.6167 61.67%
CYP3A4 substrate + 0.6928 69.28%
CYP2C9 substrate - 0.8196 81.96%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.9250 92.50%
CYP2C9 inhibition - 0.9018 90.18%
CYP2C19 inhibition - 0.8998 89.98%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.9236 92.36%
CYP2C8 inhibition + 0.8468 84.68%
CYP inhibitory promiscuity - 0.7954 79.54%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7245 72.45%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.8311 83.11%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7801 78.01%
Micronuclear + 0.5533 55.33%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8971 89.71%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9353 93.53%
Acute Oral Toxicity (c) III 0.6221 62.21%
Estrogen receptor binding + 0.8215 82.15%
Androgen receptor binding + 0.6833 68.33%
Thyroid receptor binding + 0.5309 53.09%
Glucocorticoid receptor binding + 0.6572 65.72%
Aromatase binding + 0.5631 56.31%
PPAR gamma + 0.7526 75.26%
Honey bee toxicity - 0.6265 62.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9427 94.27%

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 99.64% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.24% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.97% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 96.85% 91.49%
CHEMBL3194 P02766 Transthyretin 95.86% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.89% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.66% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.87% 96.00%
CHEMBL2581 P07339 Cathepsin D 91.71% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.64% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.32% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.23% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.94% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.04% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 89.25% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.99% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.40% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.15% 97.28%
CHEMBL3438 Q05513 Protein kinase C zeta 85.92% 88.48%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.26% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.45% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.58% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.45% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.03% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.90% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.11% 94.33%
CHEMBL242 Q92731 Estrogen receptor beta 81.01% 98.35%

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.
Sideritis ozturkii

Cross-Links

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PubChem 163187139
LOTUS LTS0039840
wikiData Q105241739