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[(2R,3S,4R,5R,6S)-6-[2,6-dihydroxy-3-[(2R)-2-methylbutanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 01182613-3f69-452b-b7a3-62710474c9d6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(2R,3S,4R,5R,6S)-6-[2,6-dihydroxy-3-[(2R)-2-methylbutanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H42O22/c1-3-11(2)24(43)23-19(58-37-33(52)31(50)28(47)21(59-37)10-56-36(54)13-6-17(41)26(45)18(42)7-13)8-14(38)22(29(23)48)34-32(51)30(49)27(46)20(57-34)9-55-35(53)12-4-15(39)25(44)16(40)5-12/h4-8,11,20-21,27-28,30-34,37-42,44-52H,3,9-10H2,1-2H3/t11-,20-,21-,27-,28-,30+,31+,32-,33-,34+,37-/m1/s1
InChI Key MYPFOAFOOATIIJ-RKRVUYHUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O22
Molecular Weight 838.70 g/mol
Exact Mass 838.21677296 g/mol
Topological Polar Surface Area (TPSA) 381.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.02
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6S)-6-[2,6-dihydroxy-3-[(2R)-2-methylbutanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6550 65.50%
Caco-2 - 0.8735 87.35%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7886 78.86%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.6864 68.64%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5678 56.78%
P-glycoprotein inhibitior + 0.7011 70.11%
P-glycoprotein substrate - 0.6495 64.95%
CYP3A4 substrate + 0.6035 60.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8785 87.85%
CYP3A4 inhibition - 0.9156 91.56%
CYP2C9 inhibition - 0.7372 73.72%
CYP2C19 inhibition - 0.8244 82.44%
CYP2D6 inhibition - 0.9532 95.32%
CYP1A2 inhibition - 0.8186 81.86%
CYP2C8 inhibition + 0.6292 62.92%
CYP inhibitory promiscuity - 0.7691 76.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6805 68.05%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.8782 87.82%
Skin corrosion - 0.9506 95.06%
Ames mutagenesis - 0.5919 59.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7708 77.08%
Micronuclear + 0.5348 53.48%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9447 94.47%
Acute Oral Toxicity (c) III 0.7244 72.44%
Estrogen receptor binding + 0.7721 77.21%
Androgen receptor binding + 0.6410 64.10%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6063 60.63%
Aromatase binding + 0.5861 58.61%
PPAR gamma + 0.7145 71.45%
Honey bee toxicity - 0.8614 86.14%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9707 97.07%

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 97.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.00% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.16% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 90.07% 94.45%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.91% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.74% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.34% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.04% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.49% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.82% 95.93%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.27% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.94% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.40% 97.21%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.37% 83.57%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.56% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.98% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.88% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.26% 94.45%
CHEMBL4208 P20618 Proteasome component C5 80.61% 90.00%

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.
Kunzea ambigua

Cross-Links

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PubChem 163105136
LOTUS LTS0001403
wikiData Q105175087