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(3S)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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 482b1f61-6f62-407f-97aa-7b7342d1d259
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name (3S)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H40O20/c1-33(45,9-21(38)39)10-22(40)49-11-20-24(41)26(43)29(54-32-30(44)34(46,12-35)13-50-32)31(52-20)53-28-25(42)23-17(37)7-15(47-2)8-19(23)51-27(28)14-4-5-16(36)18(6-14)48-3/h4-8,20,24,26,29-32,35-37,41,43-46H,9-13H2,1-3H3,(H,38,39)/t20-,24-,26+,29-,30+,31+,32+,33+,34-/m1/s1
InChI Key TZQLZVPXUSLRLJ-GMFFTIKUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40O20
Molecular Weight 768.70 g/mol
Exact Mass 768.21129366 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6707 67.07%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5913 59.13%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8642 86.42%
OATP1B3 inhibitior + 0.9589 95.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8799 87.99%
P-glycoprotein inhibitior + 0.7174 71.74%
P-glycoprotein substrate + 0.6472 64.72%
CYP3A4 substrate + 0.7260 72.60%
CYP2C9 substrate - 0.6432 64.32%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.8168 81.68%
CYP2C9 inhibition - 0.8982 89.82%
CYP2C19 inhibition - 0.8961 89.61%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.8913 89.13%
CYP2C8 inhibition + 0.8244 82.44%
CYP inhibitory promiscuity - 0.8854 88.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5373 53.73%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.8180 81.80%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7912 79.12%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8924 89.24%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) III 0.5493 54.93%
Estrogen receptor binding + 0.8160 81.60%
Androgen receptor binding + 0.6887 68.87%
Thyroid receptor binding + 0.5305 53.05%
Glucocorticoid receptor binding + 0.7374 73.74%
Aromatase binding + 0.6500 65.00%
PPAR gamma + 0.7293 72.93%
Honey bee toxicity - 0.7177 71.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9400 94.00%

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 99.62% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.89% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.83% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 97.06% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.83% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.74% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.45% 99.15%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.34% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.75% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.30% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.55% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.44% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.85% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.35% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 86.83% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.52% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.60% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.69% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 82.55% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.97% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 81.15% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.41% 96.00%

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.
Viscum coloratum

Cross-Links

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PubChem 6324778
NPASS NPC109350