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Methyl Ester Pandaroside G

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 ef759ac3-36b3-4a2d-a787-2f569700ccb9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O14/c1-8-22(18(2)3)25(42)15-19(4)27-30(45)31(46)28-23-10-9-20-16-21(11-13-40(20,5)24(23)12-14-41(27,28)6)53-39-34(49)35(33(48)36(55-39)37(50)51-7)54-38-32(47)29(44)26(43)17-52-38/h10,18-22,24,26,28-29,32-36,38-39,43-45,47-49H,8-9,11-17H2,1-7H3/t19-,20+,21+,22-,24+,26-,28+,29+,32-,33+,34-,35+,36+,38+,39-,40+,41-/m1/s1
InChI Key GATYMFMUWLJDGJ-RKGAECKXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O14
Molecular Weight 778.90 g/mol
Exact Mass 778.41395665 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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methyl (2S,3S,4S,5R,6R)-6-(((3S,5S,9R,10S,13S,14R)-17-((2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta(a)phenanthren-3-yl)oxy)-3,5-dihydroxy-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate
methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
RefChem:157862
CHEMBL1214461

2D Structure

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2D Structure of Methyl Ester Pandaroside G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9345 93.45%
Caco-2 - 0.8738 87.38%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8461 84.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior + 0.9064 90.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9261 92.61%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.6875 68.75%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8944 89.44%
CYP3A4 inhibition - 0.7060 70.60%
CYP2C9 inhibition - 0.8116 81.16%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.9233 92.33%
CYP2C8 inhibition + 0.6696 66.96%
CYP inhibitory promiscuity - 0.9184 91.84%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5788 57.88%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9143 91.43%
Skin irritation + 0.5214 52.14%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6629 66.29%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5866 58.66%
skin sensitisation - 0.8996 89.96%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6415 64.15%
Acute Oral Toxicity (c) III 0.4938 49.38%
Estrogen receptor binding + 0.8595 85.95%
Androgen receptor binding + 0.7125 71.25%
Thyroid receptor binding - 0.5741 57.41%
Glucocorticoid receptor binding + 0.7067 70.67%
Aromatase binding + 0.6776 67.76%
PPAR gamma + 0.7566 75.66%
Honey bee toxicity - 0.7044 70.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9790 97.90%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.35% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.14% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.21% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.79% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.58% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.67% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.65% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.95% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.87% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 89.78% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.09% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.00% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.71% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.60% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.53% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.52% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.48% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.09% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.90% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.89% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 83.36% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.32% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.85% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.76% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.56% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 81.53% 92.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.40% 89.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.22% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.90% 93.56%
CHEMBL4530 P00488 Coagulation factor XIII 80.29% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.27% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.26% 99.23%
CHEMBL1871 P10275 Androgen Receptor 80.23% 96.43%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.12% 92.78%

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 46919007
LOTUS LTS0271589
wikiData Q105005644