PlantaeDB Logo
Login Sign-up

[(1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclopentyl] 3,4-dimethoxybenzoate

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 9ff82cca-f974-4170-9253-06d9cc71149c
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclopentyl] 3,4-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H36O12/c1-24(31)9-17(35-22(30)12-4-5-15(32-2)16(8-12)33-3)13(14(24)10-25)6-7-34-23-21(29)20(28)19(27)18(11-26)36-23/h4-5,8,13-14,17-21,23,25-29,31H,6-7,9-11H2,1-3H3/t13-,14+,17-,18-,19-,20+,21-,23-,24+/m1/s1
InChI Key RBMSLUQIQFMMKV-DGVUJKBZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H36O12
Molecular Weight 516.50 g/mol
Exact Mass 516.22067658 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.18
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclopentyl] 3,4-dimethoxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6238 62.38%
Caco-2 - 0.8344 83.44%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7977 79.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8876 88.76%
OATP1B3 inhibitior + 0.9011 90.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4643 46.43%
P-glycoprotein inhibitior - 0.5146 51.46%
P-glycoprotein substrate - 0.5303 53.03%
CYP3A4 substrate + 0.6777 67.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.8165 81.65%
CYP2C9 inhibition - 0.8165 81.65%
CYP2C19 inhibition - 0.8625 86.25%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.7714 77.14%
CYP2C8 inhibition + 0.6587 65.87%
CYP inhibitory promiscuity - 0.9418 94.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7104 71.04%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.7565 75.65%
Skin corrosion - 0.9603 96.03%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6895 68.95%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6819 68.19%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6268 62.68%
Acute Oral Toxicity (c) III 0.4063 40.63%
Estrogen receptor binding + 0.8369 83.69%
Androgen receptor binding + 0.5258 52.58%
Thyroid receptor binding + 0.5440 54.40%
Glucocorticoid receptor binding + 0.5606 56.06%
Aromatase binding + 0.6735 67.35%
PPAR gamma + 0.6945 69.45%
Honey bee toxicity - 0.8414 84.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7115 71.15%
Fish aquatic toxicity + 0.9002 90.02%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.88% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.17% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.04% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 91.33% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.06% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.02% 92.94%
CHEMBL2581 P07339 Cathepsin D 88.76% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.63% 96.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.28% 95.83%
CHEMBL4208 P20618 Proteasome component C5 86.91% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.62% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.45% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.39% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.02% 89.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.33% 92.38%
CHEMBL259 P32245 Melanocortin receptor 4 81.88% 95.38%
CHEMBL1255126 O15151 Protein Mdm4 81.15% 90.20%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.98% 97.14%
CHEMBL2535 P11166 Glucose transporter 80.90% 98.75%

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 21580488
LOTUS LTS0061822
wikiData Q105233194