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[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-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 6d77dfd8-abc4-42ce-aefd-08666b1edebc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H36O15/c36-15-26-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-27(40)11-6-18-4-2-1-3-5-18)33(49-26)47-21-12-22(38)28-23(39)14-24(48-25(28)13-21)19-7-9-20(37)10-8-19/h1-13,24,26,29-34,36-38,41-44H,14-17H2/b11-6+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1
InChI Key GLMRNUWOZODTRQ-LGIKGCTMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H36O15
Molecular Weight 696.60 g/mol
Exact Mass 696.20542044 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-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 + 0.6718 67.18%
Caco-2 - 0.8984 89.84%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5815 58.15%
OATP2B1 inhibitior - 0.8496 84.96%
OATP1B1 inhibitior + 0.8750 87.50%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7658 76.58%
P-glycoprotein inhibitior + 0.6194 61.94%
P-glycoprotein substrate + 0.5188 51.88%
CYP3A4 substrate + 0.7037 70.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8678 86.78%
CYP3A4 inhibition - 0.8393 83.93%
CYP2C9 inhibition - 0.8900 89.00%
CYP2C19 inhibition - 0.8310 83.10%
CYP2D6 inhibition - 0.8960 89.60%
CYP1A2 inhibition - 0.9188 91.88%
CYP2C8 inhibition + 0.7948 79.48%
CYP inhibitory promiscuity - 0.8150 81.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5483 54.83%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9144 91.44%
Skin irritation - 0.8074 80.74%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7373 73.73%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.6841 68.41%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7112 71.12%
Acute Oral Toxicity (c) III 0.5178 51.78%
Estrogen receptor binding + 0.8270 82.70%
Androgen receptor binding + 0.6852 68.52%
Thyroid receptor binding + 0.5215 52.15%
Glucocorticoid receptor binding + 0.6027 60.27%
Aromatase binding + 0.6005 60.05%
PPAR gamma + 0.7221 72.21%
Honey bee toxicity - 0.6537 65.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9253 92.53%

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 99.88% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.56% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.76% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.40% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 96.12% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.54% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.93% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.73% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.72% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.86% 96.00%
CHEMBL2581 P07339 Cathepsin D 90.59% 98.95%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.59% 89.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.99% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 87.49% 95.93%
CHEMBL4208 P20618 Proteasome component C5 87.12% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.79% 91.07%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.05% 89.44%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.60% 94.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.52% 91.71%
CHEMBL3194 P02766 Transthyretin 82.22% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.86% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.48% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.03% 97.53%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.94% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 80.32% 94.73%

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.
Swertia punctata
Viscum articulatum

Cross-Links

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PubChem 46240246
NPASS NPC40077
LOTUS LTS0207357
wikiData Q105011078