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Pratioside A

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 2ac3c6ff-d261-4d14-b692-185ade85635e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,9S,13R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O19/c1-19-7-12-43(58-18-19)20(2)44(57)29(63-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,44)4)45(64-40-37(56)34(53)31(50)27(16-47)60-40)38(35(54)32(51)28(17-48)62-45)61-39-36(55)33(52)30(49)26(15-46)59-39/h5,19-20,22-40,46-57H,6-18H2,1-4H3/t19-,20-,22?,23?,24?,25?,26-,27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43?,44?,45+/m1/s1
InChI Key HXYJUHLEFBPRHW-ZKXDQRRYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O19
Molecular Weight 917.00 g/mol
Exact Mass 916.46678006 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.11
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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150205-55-3
beta-D-Galactopyranoside, (3beta,25R)-17-hydroxyspirost-5-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-

2D Structure

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2D Structure of Pratioside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7814 78.14%
Caco-2 - 0.8868 88.68%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8016 80.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.8903 89.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7417 74.17%
P-glycoprotein inhibitior + 0.7310 73.10%
P-glycoprotein substrate + 0.6329 63.29%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9325 93.25%
CYP2C9 inhibition - 0.9056 90.56%
CYP2C19 inhibition - 0.9096 90.96%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8942 89.42%
CYP2C8 inhibition + 0.7966 79.66%
CYP inhibitory promiscuity - 0.8308 83.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5393 53.93%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.6015 60.15%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.7379 73.79%
Human Ether-a-go-go-Related Gene inhibition + 0.7841 78.41%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9273 92.73%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6317 63.17%
Acute Oral Toxicity (c) I 0.6643 66.43%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.7837 78.37%
Thyroid receptor binding - 0.5681 56.81%
Glucocorticoid receptor binding + 0.5458 54.58%
Aromatase binding + 0.6414 64.14%
PPAR gamma + 0.7481 74.81%
Honey bee toxicity - 0.5952 59.52%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9555 95.55%

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 98.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.91% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.49% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.96% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.90% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.37% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.38% 96.61%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.57% 97.53%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.00% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.74% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.48% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.46% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.14% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 84.51% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 84.38% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.62% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.55% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.00% 95.83%
CHEMBL1937 Q92769 Histone deacetylase 2 81.96% 94.75%
CHEMBL259 P32245 Melanocortin receptor 4 81.30% 95.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.12% 97.28%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.99% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.88% 94.00%
CHEMBL233 P35372 Mu opioid receptor 80.88% 97.93%
CHEMBL5028 O14672 ADAM10 80.73% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.71% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.34% 91.03%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.22% 91.71%

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.
Polygonatum prattii

Cross-Links

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PubChem 44152530
NPASS NPC246817
LOTUS LTS0163578
wikiData Q105035198