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[(2R,3R,4S)-3-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-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 4cc0771a-f715-4080-acfa-62d405dfb0c4
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [(2R,3R,4S)-3-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H54O21/c1-56-26-11-21(12-27(57-2)36(26)48)34-25(19-65-46-43(41(53)39(51)33(17-47)66-46)67-45(55)23-15-30(60-5)38(50)31(16-23)61-6)24(9-20-10-32(62-7)40(52)42(63-8)35(20)34)18-64-44(54)22-13-28(58-3)37(49)29(14-22)59-4/h10-16,24-25,33-34,39,41,43,46-53H,9,17-19H2,1-8H3/t24-,25-,33+,34+,39+,41-,43+,46+/m0/s1
InChI Key IJMHQVJGUDNULH-CCPPOHBSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H54O21
Molecular Weight 942.90 g/mol
Exact Mass 942.31575873 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S)-3-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5517 55.17%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5845 58.45%
OATP2B1 inhibitior - 0.5789 57.89%
OATP1B1 inhibitior + 0.6926 69.26%
OATP1B3 inhibitior + 0.9544 95.44%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9558 95.58%
P-glycoprotein inhibitior + 0.7495 74.95%
P-glycoprotein substrate + 0.5186 51.86%
CYP3A4 substrate + 0.6606 66.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8233 82.33%
CYP3A4 inhibition - 0.8991 89.91%
CYP2C9 inhibition - 0.8902 89.02%
CYP2C19 inhibition - 0.8777 87.77%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.8161 81.61%
CYP2C8 inhibition + 0.6805 68.05%
CYP inhibitory promiscuity - 0.8100 81.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7026 70.26%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.8637 86.37%
Skin corrosion - 0.9595 95.95%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7329 73.29%
Micronuclear + 0.6059 60.59%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9309 93.09%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9791 97.91%
Acute Oral Toxicity (c) III 0.6206 62.06%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.7064 70.64%
Thyroid receptor binding + 0.6195 61.95%
Glucocorticoid receptor binding + 0.7409 74.09%
Aromatase binding + 0.6094 60.94%
PPAR gamma + 0.7581 75.81%
Honey bee toxicity - 0.7903 79.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9153 91.53%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.91% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.58% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.07% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.97% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.66% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.18% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 89.00% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.55% 96.21%
CHEMBL4208 P20618 Proteasome component C5 87.20% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.83% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.79% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.47% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.16% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.57% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.86% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.56% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.42% 100.00%

Plants that contains it

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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.
Strychnos vanprukii

Cross-Links

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PubChem 11400378
LOTUS LTS0135910
wikiData Q105113994