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Polyphyllin H

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 0934b15f-0924-4c10-a8c6-01c589b3ab9a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-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)
SMILES (Isomeric)
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/t19-,20+,21-,23+,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-/m1/s1
InChI Key DEUSODBYLVUUQI-CRUCUECZSA-N
Popularity 9 references 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
Atomic LogP (AlogP) -0.03
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-5-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4-hydroxy-6-(hydroxymethyl)-2-((1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-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
PolyphyllinH
81917-50-2
orb1684986
GTPL13592
HY-N2382
AKOS030632144
MS-31615
CS-0022562

2D Structure

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2D Structure of Polyphyllin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7196 71.96%
Caco-2 - 0.8896 88.96%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8469 84.69%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9103 91.03%
P-glycoprotein inhibitior + 0.7279 72.79%
P-glycoprotein substrate + 0.6067 60.67%
CYP3A4 substrate + 0.7395 73.95%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7814 78.14%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.9070 90.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7812 78.12%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8207 82.07%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8425 84.25%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding - 0.5643 56.43%
Glucocorticoid receptor binding - 0.4647 46.47%
Aromatase binding + 0.6734 67.34%
PPAR gamma + 0.7457 74.57%
Honey bee toxicity - 0.5821 58.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9442 94.42%

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 101615586
NPASS NPC61184
LOTUS LTS0141882
wikiData Q104977541