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PolyphyllinH

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 d215d7f7-ed0c-4a3b-ada9-9a7b0e503660
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(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)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
InChI InChI=1S/C44H70O17/c1-19-8-13-43(54-18-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)56-40-37(60-38-34(51)32(49)30(47)20(2)55-38)35(52)36(28(17-46)58-40)59-39-33(50)31(48)27(16-45)57-39/h6,19-21,23-40,45-53H,7-18H2,1-5H3
InChI Key DEUSODBYLVUUQI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H70O17
Molecular Weight 871.00 g/mol
Exact Mass 870.46130076 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.20

Synonyms

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81917-50-2
Paris H
FT-0776256

2D Structure

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2D Structure of PolyphyllinH

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.95% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.72% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.97% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.85% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.20% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.86% 96.61%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.73% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.67% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.40% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 88.39% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 87.49% 95.92%
CHEMBL1914 P06276 Butyrylcholinesterase 87.26% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.51% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.31% 95.89%
CHEMBL2581 P07339 Cathepsin D 86.18% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 85.62% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.31% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.13% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.40% 86.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.14% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.50% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.67% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.77% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.77% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.28% 96.39%

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.
Paris mairei
Paris polyphylla

Cross-Links

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PubChem 75239541
LOTUS LTS0225834
wikiData Q104977542