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Pingbeininoside

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 04cd3047-7d9a-4da5-8e02-c57d0ba755ac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H57NO8/c1-18(24-10-11-32(2,41)17-35(24)5)27-25(37)15-23-21-7-6-19-14-20(8-12-33(19,3)22(21)9-13-34(23,27)4)42-31-30(40)29(39)28(38)26(16-36)43-31/h6,18,20-31,36-41H,7-17H2,1-5H3/t18-,20?,21-,22?,23+,24-,25-,26-,27+,28-,29+,30-,31-,32?,33+,34+/m1/s1
InChI Key CXACCEOTKMZDPQ-YCZVTURLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H57NO8
Molecular Weight 607.80 g/mol
Exact Mass 607.40841778 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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131984-90-2
RefChem:174317
(-)-Pingbeininoside
(2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
DTXSID80927488
16-Hydroxy-20-(5-hydroxy-1,5-dimethylpiperidin-2-yl)pregn-5-en-3-yl hexopyranoside
beta-D-Glucopyranoside, (3beta,16beta,25beta)-16,25-dihydroxy-28-methyl-16,28-secosolanid-5-en-3-yl

2D Structure

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2D Structure of Pingbeininoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4872 48.72%
Caco-2 - 0.8445 84.45%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.5065 50.65%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior + 0.9012 90.12%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6437 64.37%
P-glycoprotein inhibitior + 0.6537 65.37%
P-glycoprotein substrate + 0.5653 56.53%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7830 78.30%
CYP3A4 inhibition - 0.9524 95.24%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.9202 92.02%
CYP2D6 inhibition - 0.9181 91.81%
CYP1A2 inhibition - 0.9377 93.77%
CYP2C8 inhibition + 0.5760 57.60%
CYP inhibitory promiscuity - 0.9776 97.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4736 47.36%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.7359 73.59%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.7970 79.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7140 71.40%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.8158 81.58%
skin sensitisation - 0.8516 85.16%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9298 92.98%
Acute Oral Toxicity (c) III 0.5958 59.58%
Estrogen receptor binding + 0.6980 69.80%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding - 0.6244 62.44%
Glucocorticoid receptor binding - 0.4803 48.03%
Aromatase binding + 0.5847 58.47%
PPAR gamma + 0.5769 57.69%
Honey bee toxicity - 0.7001 70.01%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.5288 52.88%

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 99.38% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.58% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.08% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 96.57% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.52% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.18% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL4072 P07858 Cathepsin B 89.68% 93.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.11% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.37% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.22% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.16% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 87.78% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.90% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.11% 95.58%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.91% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.44% 94.75%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.07% 98.46%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.07% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.31% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 82.16% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.86% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.78% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.28% 96.77%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.09% 97.50%

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 131458
NPASS NPC91986