PlantaeDB Logo
Login Sign-up

[(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-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

Top
Internal ID 423d5632-ae76-466c-9ce9-5fad10f8a1ce
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H32O16/c1-11(28)14-4-3-13(38-2)7-17(14)42-25-22(34)21(33)20(32)18(43-25)8-39-26-23(35)27(37,10-41-26)9-40-24(36)12-5-15(29)19(31)16(30)6-12/h3-7,18,20-23,25-26,29-35,37H,8-10H2,1-2H3/t18-,20-,21+,22-,23+,25-,26-,27?/m1/s1
InChI Key QNVPMKAFCVXMFH-JKAMDPSCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H32O16
Molecular Weight 612.50 g/mol
Exact Mass 612.16903493 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.48
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6588 65.88%
Caco-2 - 0.8806 88.06%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7217 72.17%
OATP2B1 inhibitior - 0.7237 72.37%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7569 75.69%
P-glycoprotein inhibitior + 0.5805 58.05%
P-glycoprotein substrate + 0.5550 55.50%
CYP3A4 substrate + 0.6686 66.86%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.8874 88.74%
CYP2C9 inhibition - 0.8563 85.63%
CYP2C19 inhibition - 0.8554 85.54%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition + 0.7495 74.95%
CYP inhibitory promiscuity - 0.8952 89.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6274 62.74%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.8495 84.95%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5048 50.48%
Hepatotoxicity - 0.7333 73.33%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8434 84.34%
Acute Oral Toxicity (c) III 0.6752 67.52%
Estrogen receptor binding + 0.8246 82.46%
Androgen receptor binding + 0.5905 59.05%
Thyroid receptor binding - 0.5177 51.77%
Glucocorticoid receptor binding + 0.6942 69.42%
Aromatase binding + 0.6951 69.51%
PPAR gamma + 0.7304 73.04%
Honey bee toxicity - 0.8270 82.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8797 87.97%

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 99.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.51% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.63% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.00% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.12% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.71% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.45% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.94% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.65% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.46% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.21% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.97% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.44% 92.62%
CHEMBL4581 P52732 Kinesin-like protein 1 86.38% 93.18%
CHEMBL2535 P11166 Glucose transporter 85.89% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.33% 95.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.86% 97.53%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.77% 83.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.69% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 83.69% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.72% 94.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.21% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.86% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.63% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.43% 95.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.05% 99.15%

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.
Paeonia suffruticosa

Cross-Links

Top
PubChem 6326102
LOTUS LTS0164288
wikiData Q105224675