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[(2R,3R,4S,5R,6R)-3,4-bis[[2-(3,4-dihydroxyphenyl)acetyl]oxy]-5-hydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate

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 5bc9784b-2f0e-49b8-a60c-adb48a1b0511
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-3,4-bis[[2-(3,4-dihydroxyphenyl)acetyl]oxy]-5-hydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate
SMILES (Canonical) C1=CC(=C(C=C1CC(=O)OCC2C(C(C(C(O2)OCC(=CCO)CO)O)OC(=O)CC3=CC(=C(C=C3)O)O)OC(=O)CC4=CC(=C(C=C4)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1CC(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC/C(=C/CO)/CO)O)OC(=O)CC3=CC(=C(C=C3)O)O)OC(=O)CC4=CC(=C(C=C4)O)O)O)O
InChI InChI=1S/C35H38O17/c36-8-7-21(15-37)16-49-35-32(47)34(52-31(46)14-20-3-6-24(40)27(43)11-20)33(51-30(45)13-19-2-5-23(39)26(42)10-19)28(50-35)17-48-29(44)12-18-1-4-22(38)25(41)9-18/h1-7,9-11,28,32-43,47H,8,12-17H2/b21-7+/t28-,32-,33-,34+,35-/m1/s1
InChI Key NHZNSDBTTVIMNN-PZLRVXHUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H38O17
Molecular Weight 730.70 g/mol
Exact Mass 730.21089974 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-3,4-bis[[2-(3,4-dihydroxyphenyl)acetyl]oxy]-5-hydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5699 56.99%
Caco-2 - 0.8962 89.62%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7970 79.70%
OATP2B1 inhibitior - 0.8523 85.23%
OATP1B1 inhibitior + 0.8719 87.19%
OATP1B3 inhibitior + 0.9526 95.26%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8561 85.61%
P-glycoprotein inhibitior + 0.7367 73.67%
P-glycoprotein substrate - 0.7898 78.98%
CYP3A4 substrate + 0.6094 60.94%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.8620 86.20%
CYP2C9 inhibition - 0.6798 67.98%
CYP2C19 inhibition - 0.5623 56.23%
CYP2D6 inhibition - 0.8742 87.42%
CYP1A2 inhibition - 0.7504 75.04%
CYP2C8 inhibition + 0.5142 51.42%
CYP inhibitory promiscuity - 0.6901 69.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6830 68.30%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8942 89.42%
Skin irritation - 0.8455 84.55%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7483 74.83%
Micronuclear + 0.5159 51.59%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7778 77.78%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8049 80.49%
Acute Oral Toxicity (c) III 0.5352 53.52%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.6428 64.28%
Thyroid receptor binding - 0.5414 54.14%
Glucocorticoid receptor binding - 0.4776 47.76%
Aromatase binding - 0.5189 51.89%
PPAR gamma + 0.6876 68.76%
Honey bee toxicity - 0.7633 76.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7555 75.55%
Fish aquatic toxicity + 0.9802 98.02%

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 99.14% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.12% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 94.56% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.08% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.86% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.81% 99.17%
CHEMBL3194 P02766 Transthyretin 92.07% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 90.01% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.75% 89.00%
CHEMBL2581 P07339 Cathepsin D 85.60% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.21% 96.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.45% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.24% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.67% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.30% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.97% 91.19%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.39% 89.67%

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.
Hymenophyllum barbatum

Cross-Links

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PubChem 10865480
LOTUS LTS0032986
wikiData Q105179692