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Parissaponin Pb

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 e5fead61-8150-42c9-814d-bc6fdf439338
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R)-3,5-dihydroxy-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)C)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@H]([C@@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C56H90O24/c1-21-10-15-56(70-19-21)22(2)34-32(80-56)17-30-28-9-8-26-16-27(11-13-54(26,6)29(28)12-14-55(30,34)7)74-53-48(79-51-41(65)38(62)36(60)24(4)72-51)43(67)47(33(18-57)75-53)78-49-44(68)46(31(58)20-69-49)77-52-42(66)39(63)45(25(5)73-52)76-50-40(64)37(61)35(59)23(3)71-50/h8,21-25,27-53,57-68H,9-20H2,1-7H3/t21-,22+,23+,24+,25+,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+,52+,53-,54+,55+,56-/m1/s1
InChI Key ZRZMOBLWGKKJEB-ABLYCYBBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C56H90O24
Molecular Weight 1147.30 g/mol
Exact Mass 1146.58220373 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 24
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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RefChem:170088
(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R,6S)-6-((2S,3S,4R,5R)-3,5-dihydroxy-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-((1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxyoxan-4-yl)oxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-6-methyloxane-3,4,5-triol
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R)-3,5-dihydroxy-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CHEMBL503722

2D Structure

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2D Structure of Parissaponin Pb

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7115 71.15%
Caco-2 - 0.8783 87.83%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6922 69.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8745 87.45%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9710 97.10%
P-glycoprotein inhibitior + 0.7396 73.96%
P-glycoprotein substrate + 0.6062 60.62%
CYP3A4 substrate + 0.7544 75.44%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9111 91.11%
CYP2C9 inhibition - 0.9345 93.45%
CYP2C19 inhibition - 0.9265 92.65%
CYP2D6 inhibition - 0.9263 92.63%
CYP1A2 inhibition - 0.8887 88.87%
CYP2C8 inhibition + 0.7783 77.83%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4515 45.15%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9026 90.26%
Skin irritation + 0.5269 52.69%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8118 81.18%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.9128 91.28%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8879 88.79%
Acute Oral Toxicity (c) I 0.5407 54.07%
Estrogen receptor binding + 0.8674 86.74%
Androgen receptor binding + 0.7262 72.62%
Thyroid receptor binding + 0.5890 58.90%
Glucocorticoid receptor binding + 0.7270 72.70%
Aromatase binding + 0.6805 68.05%
PPAR gamma + 0.8201 82.01%
Honey bee toxicity - 0.5632 56.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9035 90.35%

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 98.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.25% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 95.49% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.81% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.23% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.70% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.48% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.71% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.08% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.49% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.12% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.80% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.23% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.88% 89.05%
CHEMBL2581 P07339 Cathepsin D 84.94% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 84.35% 92.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.02% 91.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.75% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.84% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.09% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.50% 92.62%
CHEMBL5028 O14672 ADAM10 80.05% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.02% 92.94%

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 zanlanscianense

Cross-Links

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PubChem 44575744
NPASS NPC224314
LOTUS LTS0264542
wikiData Q105382360