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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-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

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Internal ID cd5d6b10-3ada-48bb-86ca-3f5ec83ef7c4
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-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H36O16/c1-13-6-15-7-16(9-17(31)21(15)27(37)44-13)45-28-24(34)23(33)22(32)20(46-28)10-41-29-25(35)30(38,12-43-29)11-42-26(36)14-4-5-18(39-2)19(8-14)40-3/h4-5,7-9,13,20,22-25,28-29,31-35,38H,6,10-12H2,1-3H3/t13-,20-,22-,23+,24-,25+,28-,29-,30-/m0/s1
InChI Key QSUIILJSPQGUMV-IDWPYUBXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O16
Molecular Weight 652.60 g/mol
Exact Mass 652.20033506 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.98
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 10

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-dimethoxybenzoate

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 - 0.8746 87.46%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6022 60.22%
OATP2B1 inhibitior - 0.7262 72.62%
OATP1B1 inhibitior + 0.8891 88.91%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6332 63.32%
P-glycoprotein inhibitior + 0.6646 66.46%
P-glycoprotein substrate + 0.6458 64.58%
CYP3A4 substrate + 0.6985 69.85%
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 + 0.7720 77.20%
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 - 0.9170 91.70%
Skin irritation - 0.8240 82.40%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6464 64.64%
Micronuclear + 0.5174 51.74%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8617 86.17%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6869 68.69%
Acute Oral Toxicity (c) III 0.5012 50.12%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding - 0.4828 48.28%
Thyroid receptor binding - 0.5183 51.83%
Glucocorticoid receptor binding + 0.6877 68.77%
Aromatase binding + 0.6813 68.13%
PPAR gamma + 0.7230 72.30%
Honey bee toxicity - 0.7506 75.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
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 97.91% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.69% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.47% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.28% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.66% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.28% 96.09%
CHEMBL2535 P11166 Glucose transporter 92.04% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.93% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.55% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.32% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.77% 85.31%
CHEMBL2581 P07339 Cathepsin D 89.27% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.04% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 88.56% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.52% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.59% 99.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.24% 97.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.77% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.66% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.49% 96.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.10% 96.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.27% 93.99%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.07% 97.21%
CHEMBL1951 P21397 Monoamine oxidase A 81.01% 91.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.98% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 80.52% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.22% 90.71%

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 163085655
LOTUS LTS0180040
wikiData Q105227381