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Pingbeidinoside

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 f400177e-6aaf-4977-92bc-f49173982af2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (2R,3R,4R,5R,6R)-6-[(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl]-2,4-dimethyl-2-piperidin-3-yloxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H57NO9/c1-30-12-10-19(36)15-18(30)8-9-21-22(30)11-13-31(2)23(21)16-24(37)26(31)32(3,41)27(38)25-28(39)33(4,42)29(40)34(5,44-25)43-20-7-6-14-35-17-20/h8,19-29,35-42H,6-7,9-17H2,1-5H3/t19-,20?,21?,22?,23?,24+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+/m0/s1
InChI Key VCIZZMPHUKHNMA-PQODKJQUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H57NO9
Molecular Weight 623.80 g/mol
Exact Mass 623.40333240 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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125309-97-9
beta-D-Glucopyranoside, (3beta,16alpha)-3,16,20-trihydroxy-28-methylsolanid-5-en-25-yl
RefChem:174315
3 beta,16 alpha,20-trihydroxy-delta(5)-22,26-epiminocholestan-25-O-beta-D-glucoside
(2R,3R,4R,5R,6R)-6-[(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl]-2,4-dimethyl-2-piperidin-3-yloxyoxane-3,4,5-triol
3beta,16alpha,20-Trihydroxy-delta(5)-22,26-epiminocholestan-25-O-beta-D-glucoside

2D Structure

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2D Structure of Pingbeidinoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6926 69.26%
Caco-2 - 0.8472 84.72%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5365 53.65%
OATP2B1 inhibitior - 0.5803 58.03%
OATP1B1 inhibitior + 0.8956 89.56%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6369 63.69%
P-glycoprotein inhibitior + 0.6349 63.49%
P-glycoprotein substrate + 0.7478 74.78%
CYP3A4 substrate + 0.7401 74.01%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.7802 78.02%
CYP3A4 inhibition - 0.9740 97.40%
CYP2C9 inhibition - 0.9089 90.89%
CYP2C19 inhibition - 0.9055 90.55%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.9184 91.84%
CYP2C8 inhibition + 0.7636 76.36%
CYP inhibitory promiscuity - 0.9781 97.81%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5137 51.37%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9294 92.94%
Skin irritation - 0.6626 66.26%
Skin corrosion - 0.9115 91.15%
Ames mutagenesis - 0.8070 80.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6902 69.02%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.8194 81.94%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8854 88.54%
Acute Oral Toxicity (c) III 0.5541 55.41%
Estrogen receptor binding + 0.6826 68.26%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding - 0.5182 51.82%
Glucocorticoid receptor binding + 0.6024 60.24%
Aromatase binding + 0.6793 67.93%
PPAR gamma + 0.6109 61.09%
Honey bee toxicity - 0.6260 62.60%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.4437 44.37%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.48% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 99.38% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.12% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.27% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.06% 91.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.92% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.54% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 92.04% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.97% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.45% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.12% 95.93%
CHEMBL2581 P07339 Cathepsin D 89.90% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 89.35% 95.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.03% 94.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.33% 92.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.18% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.91% 96.95%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.15% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.01% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.70% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.55% 95.71%
CHEMBL1871 P10275 Androgen Receptor 84.40% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.26% 86.33%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.14% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.01% 92.88%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.72% 95.58%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.44% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.24% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.97% 92.62%
CHEMBL4581 P52732 Kinesin-like protein 1 82.17% 93.18%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.95% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.86% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.06% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.45% 100.00%
CHEMBL222 P23975 Norepinephrine transporter 80.40% 96.06%

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.
There are no matching plants.

Cross-Links

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PubChem 195430
NPASS NPC262788