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[(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 d6a23e31-b574-4938-abf8-056aac2bb7d0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O21/c1-13-24(43)26(45)29(48)35(52-13)56-32-30(49)34(50-11-20(41)15-4-6-17(38)19(40)9-15)54-22(12-51-33-28(47)27(46)25(44)21(10-36)53-33)31(32)55-23(42)7-3-14-2-5-16(37)18(39)8-14/h2-9,13,20-22,24-41,43-49H,10-12H2,1H3/b7-3+/t13-,20-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChI Key LXXAFEHGUKSAQW-IPFRNBEVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O21
Molecular Weight 802.70 g/mol
Exact Mass 802.25315847 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -3.70
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 - 0.6853 68.53%
Caco-2 - 0.9020 90.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.6172 61.72%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8600 86.00%
OATP1B3 inhibitior + 0.9634 96.34%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6697 66.97%
P-glycoprotein inhibitior - 0.4805 48.05%
P-glycoprotein substrate - 0.5380 53.80%
CYP3A4 substrate + 0.6441 64.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8741 87.41%
CYP3A4 inhibition - 0.9203 92.03%
CYP2C9 inhibition - 0.9452 94.52%
CYP2C19 inhibition - 0.9480 94.80%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition - 0.9332 93.32%
CYP2C8 inhibition + 0.5887 58.87%
CYP inhibitory promiscuity - 0.8168 81.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6984 69.84%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.8406 84.06%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6745 67.45%
Micronuclear + 0.5033 50.33%
Hepatotoxicity - 0.8573 85.73%
skin sensitisation - 0.8323 83.23%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9706 97.06%
Acute Oral Toxicity (c) III 0.7647 76.47%
Estrogen receptor binding + 0.7864 78.64%
Androgen receptor binding - 0.7297 72.97%
Thyroid receptor binding + 0.5554 55.54%
Glucocorticoid receptor binding + 0.5622 56.22%
Aromatase binding - 0.4938 49.38%
PPAR gamma + 0.7108 71.08%
Honey bee toxicity - 0.6602 66.02%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8152 81.52%

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 99.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.93% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.82% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.28% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.02% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.61% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.20% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.58% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.02% 99.17%
CHEMBL3194 P02766 Transthyretin 88.06% 90.71%
CHEMBL4208 P20618 Proteasome component C5 87.89% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.67% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.52% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.70% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.50% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.46% 99.15%
CHEMBL226 P30542 Adenosine A1 receptor 82.17% 95.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.12% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.75% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.15% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102384938
LOTUS LTS0197197
wikiData Q105159136