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[(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)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 804309f5-8ff8-4ba1-9ff0-075d93f7e3ab
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48O19/c1-16-26(41)28(43)29(44)36(52-16)55-32-21(39)14-50-34(30(32)45)51-15-24-27(42)33(54-25(40)9-6-17-4-7-19(37)23(13-17)48-3)31(46)35(53-24)49-11-10-18-5-8-22(47-2)20(38)12-18/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21+,24+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,36-/m0/s1
InChI Key ZGMMDEWGPRNBIC-MBGNRPIQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O19
Molecular Weight 784.80 g/mol
Exact Mass 784.27897930 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.95
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 [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)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 - 0.6633 66.33%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7499 74.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6570 65.70%
P-glycoprotein inhibitior + 0.6560 65.60%
P-glycoprotein substrate + 0.6660 66.60%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8608 86.08%
CYP3A4 inhibition - 0.9171 91.71%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.9103 91.03%
CYP2D6 inhibition - 0.8996 89.96%
CYP1A2 inhibition - 0.8676 86.76%
CYP2C8 inhibition + 0.8059 80.59%
CYP inhibitory promiscuity - 0.9048 90.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7059 70.59%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9156 91.56%
Skin irritation - 0.8454 84.54%
Skin corrosion - 0.9596 95.96%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6989 69.89%
Micronuclear - 0.7026 70.26%
Hepatotoxicity - 0.8466 84.66%
skin sensitisation - 0.8684 86.84%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9861 98.61%
Acute Oral Toxicity (c) III 0.7409 74.09%
Estrogen receptor binding + 0.7671 76.71%
Androgen receptor binding - 0.6718 67.18%
Thyroid receptor binding + 0.5423 54.23%
Glucocorticoid receptor binding + 0.6600 66.00%
Aromatase binding - 0.5051 50.51%
PPAR gamma + 0.7350 73.50%
Honey bee toxicity - 0.6803 68.03%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8482 84.82%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.59% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.45% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.59% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.73% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.50% 96.00%
CHEMBL3194 P02766 Transthyretin 92.42% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.57% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.71% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.87% 98.95%
CHEMBL4208 P20618 Proteasome component C5 87.02% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.07% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 85.81% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.41% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.59% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.76% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.39% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.00% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.66% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.54% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.52% 97.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.34% 94.00%

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.
Verbascum undulatum

Cross-Links

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PubChem 163194721
LOTUS LTS0166297
wikiData Q105375312