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[(3R,4S,5S)-3,4-dihydroxy-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3S)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate

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 70896b1a-f901-43e7-98ec-89bf3cd6eb40
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(3R,4S,5S)-3,4-dihydroxy-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3S)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H38O17/c1-13-5-14-6-16(9-17(32)21(14)28(38)46-13)47-29-24(35)23(34)22(33)20(48-29)10-43-30-26(36)31(39,12-45-30)11-44-27(37)15-7-18(40-2)25(42-4)19(8-15)41-3/h6-9,13,20,22-24,26,29-30,32-36,39H,5,10-12H2,1-4H3/t13-,20-,22-,23+,24-,26+,29-,30-,31-/m0/s1
InChI Key XNBPCDMESPZVBF-RVWJJZNWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O17
Molecular Weight 682.60 g/mol
Exact Mass 682.21089974 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4S,5S)-3,4-dihydroxy-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3S)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6363 63.63%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6022 60.22%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8644 86.44%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6028 60.28%
P-glycoprotein inhibitior + 0.6960 69.60%
P-glycoprotein substrate + 0.5712 57.12%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 0.6432 64.32%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.9136 91.36%
CYP2C9 inhibition - 0.8983 89.83%
CYP2C19 inhibition - 0.8875 88.75%
CYP2D6 inhibition - 0.9334 93.34%
CYP1A2 inhibition - 0.8403 84.03%
CYP2C8 inhibition + 0.7476 74.76%
CYP inhibitory promiscuity - 0.9209 92.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5508 55.08%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.8240 82.40%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5502 55.02%
Micronuclear + 0.5174 51.74%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8617 86.17%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7780 77.80%
Acute Oral Toxicity (c) III 0.5012 50.12%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding - 0.4914 49.14%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7037 70.37%
Aromatase binding + 0.6844 68.44%
PPAR gamma + 0.7182 71.82%
Honey bee toxicity - 0.7180 71.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5833 58.33%
Fish aquatic toxicity + 0.9458 94.58%

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 98.69% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.00% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.47% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.60% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.05% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.70% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 90.75% 92.98%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.71% 91.07%
CHEMBL2535 P11166 Glucose transporter 90.51% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.12% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.93% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.11% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.05% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.98% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.27% 97.53%
CHEMBL3401 O75469 Pregnane X receptor 83.16% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.15% 85.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.82% 96.95%
CHEMBL4208 P20618 Proteasome component C5 82.80% 90.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.63% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.61% 95.93%
CHEMBL2581 P07339 Cathepsin D 82.55% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.36% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.96% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.45% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.35% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 80.05% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162921097
LOTUS LTS0076216
wikiData Q105331553