PlantaeDB Logo
Login Sign-up

[(2R,3R,4R,5R,6R)-4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)propanoate

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

Top
Internal ID 34a1c36d-050a-4a0f-9373-e77481bcc91a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)propanoate
SMILES (Canonical) C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(CO4)(CO)O)O)OC(=O)CCC5=CC(=C(C=C5)O)O)O)(CO)O
SMILES (Isomeric) C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)OC(=O)CCC5=CC(=C(C=C5)O)O)O)(CO)O
InChI InChI=1S/C33H44O19/c34-12-32(44)14-48-30(27(32)42)47-11-22-25(51-23(40)6-3-16-1-4-18(36)20(38)9-16)26(52-31-28(43)33(45,13-35)15-49-31)24(41)29(50-22)46-8-7-17-2-5-19(37)21(39)10-17/h1-2,4-5,9-10,22,24-31,34-39,41-45H,3,6-8,11-15H2/t22-,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-/m1/s1
InChI Key MEWILMODVZDJRO-QGJICQQOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H44O19
Molecular Weight 744.70 g/mol
Exact Mass 744.24767917 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -3.02
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

Top
SCHEMBL30226158

2D Structure

Top
2D Structure of [(2R,3R,4R,5R,6R)-4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)propanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6457 64.57%
Caco-2 - 0.8912 89.12%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8015 80.15%
OATP2B1 inhibitior - 0.7211 72.11%
OATP1B1 inhibitior + 0.8842 88.42%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8272 82.72%
P-glycoprotein inhibitior + 0.6588 65.88%
P-glycoprotein substrate - 0.5622 56.22%
CYP3A4 substrate + 0.6717 67.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.8642 86.42%
CYP2C9 inhibition - 0.8209 82.09%
CYP2C19 inhibition - 0.8352 83.52%
CYP2D6 inhibition - 0.8945 89.45%
CYP1A2 inhibition - 0.8888 88.88%
CYP2C8 inhibition + 0.6100 61.00%
CYP inhibitory promiscuity - 0.8971 89.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6140 61.40%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.8207 82.07%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear - 0.6926 69.26%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7275 72.75%
Acute Oral Toxicity (c) III 0.6312 63.12%
Estrogen receptor binding + 0.7811 78.11%
Androgen receptor binding + 0.6356 63.56%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5524 55.24%
Aromatase binding + 0.6156 61.56%
PPAR gamma + 0.7151 71.51%
Honey bee toxicity - 0.6971 69.71%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.7156 71.56%

Targets

Top

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 99.72% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.11% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.32% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.84% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.49% 86.92%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.76% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.17% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.30% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.01% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.79% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.47% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.28% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.14% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.02% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.48% 92.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.38% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.84% 91.19%
CHEMBL4208 P20618 Proteasome component C5 83.80% 90.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.46% 93.18%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.22% 99.15%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.90% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 81.03% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.85% 90.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.61% 96.37%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 10818823
LOTUS LTS0093197
wikiData Q105162449