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Pratioside B

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 af060a64-4a10-4fd3-a519-bb5a6195c4c5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[4-[(4S,6R,7S,9S,13R)-16-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]-6,8-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H84O25/c1-20(19-69-44-40(64)36(60)32(56)27(15-52)70-44)7-12-49(67)21(2)50(68)31(75-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,50)4)51(76-46-42(66)38(62)34(58)29(17-54)72-46)43(39(63)35(59)30(18-55)74-51)73-45-41(65)37(61)33(57)28(16-53)71-45/h5,20-21,23-46,52-68H,6-19H2,1-4H3/t20?,21-,23?,24?,25?,26?,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50?,51+/m1/s1
InChI Key OPJCZSJVAANWJS-OHHAGILHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O25
Molecular Weight 1097.20 g/mol
Exact Mass 1096.53016816 g/mol
Topological Polar Surface Area (TPSA) 418.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -5.33
H-Bond Acceptor 25
H-Bond Donor 17
Rotatable Bonds 15

Synonyms

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150175-09-0
beta-D-Galactopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-17,22-dihydroxyfurost-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 B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8128 81.28%
Caco-2 - 0.8874 88.74%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7775 77.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8559 85.59%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8537 85.37%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.7191 71.91%
CYP3A4 substrate + 0.7390 73.90%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8441 84.41%
CYP3A4 inhibition - 0.9129 91.29%
CYP2C9 inhibition - 0.9142 91.42%
CYP2C19 inhibition - 0.9228 92.28%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.9164 91.64%
CYP2C8 inhibition + 0.7605 76.05%
CYP inhibitory promiscuity - 0.9048 90.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5234 52.34%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.5501 55.01%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8308 83.08%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7822 78.22%
skin sensitisation - 0.9238 92.38%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7644 76.44%
Acute Oral Toxicity (c) I 0.7663 76.63%
Estrogen receptor binding + 0.8093 80.93%
Androgen receptor binding + 0.7820 78.20%
Thyroid receptor binding - 0.4896 48.96%
Glucocorticoid receptor binding + 0.6830 68.30%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.7935 79.35%
Honey bee toxicity - 0.6261 62.61%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9341 93.41%

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%
CHEMBL226 P30542 Adenosine A1 receptor 96.62% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.15% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.92% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.45% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.45% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.43% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.28% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.74% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.96% 94.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.74% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.50% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 87.43% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.87% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.56% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.39% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.28% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.15% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.11% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.03% 95.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.78% 92.78%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.72% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.21% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.63% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.74% 90.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.74% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.23% 96.00%

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.
Polygonatum prattii

Cross-Links

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PubChem 44150207
LOTUS LTS0122335
wikiData Q105196368