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Chrysophanol tetraglucoside

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 3941b392-55d4-4e40-8395-56ed064d98a0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3/t16-,17-,18-,19-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
InChI Key CWGIPJXDFYVNHH-FTBXXNAOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O24
Molecular Weight 902.80 g/mol
Exact Mass 902.26920246 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -6.87
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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120181-08-0
Chrysophanol 1-O-beta-tetraglucoside
9,10-Anthracenedione, 1-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-
DTXSID701100402
HY-N8206
AKOS040760327
FS-7257
CS-0140303
E88743
1-[(O-| cent-D-glucopyranosyl-(1 inverted exclamation marku6)-O-|A-D-glucopyranosyl-(1 inverted exclamation marku3)-O-|A-D-glucopyranosyl-(1 inverted exclamation marku6)-|A-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthracenedione
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Chrysophanol tetraglucoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7198 71.98%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5559 55.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8722 87.22%
OATP1B3 inhibitior + 0.9766 97.66%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7926 79.26%
P-glycoprotein inhibitior + 0.6882 68.82%
P-glycoprotein substrate - 0.6634 66.34%
CYP3A4 substrate + 0.6514 65.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.9545 95.45%
CYP2C9 inhibition - 0.9241 92.41%
CYP2C19 inhibition - 0.9047 90.47%
CYP2D6 inhibition - 0.9632 96.32%
CYP1A2 inhibition - 0.9056 90.56%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8799 87.99%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6785 67.85%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.8547 85.47%
Skin corrosion - 0.9593 95.93%
Ames mutagenesis + 0.6636 66.36%
Human Ether-a-go-go-Related Gene inhibition + 0.6912 69.12%
Micronuclear + 0.5833 58.33%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9114 91.14%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.7611 76.11%
Acute Oral Toxicity (c) III 0.5431 54.31%
Estrogen receptor binding + 0.7495 74.95%
Androgen receptor binding + 0.5700 57.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5902 59.02%
Aromatase binding + 0.5847 58.47%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.7736 77.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8204 82.04%

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
CHEMBL2581 P07339 Cathepsin D 98.90% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.86% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 96.78% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.60% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.39% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.77% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.33% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.27% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.12% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.36% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.66% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.74% 99.15%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.65% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.27% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.23% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.84% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.65% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.81% 99.17%

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.
Senna tora

Cross-Links

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PubChem 11972361
LOTUS LTS0076828
wikiData Q104971247