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Methyl Ester Pandaroside J

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 cc43afd6-8b57-40b5-8315-87cd85b1049b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name methyl (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical) CC(C)C(=C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)OC)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O
SMILES (Isomeric) C[C@H](CC(=O)C(=C)C(C)C)C1=C(C(=O)[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)OC)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O
InChI InChI=1S/C41H62O15/c1-17(2)19(4)24(43)14-18(3)26-29(45)30(46)27-22-9-8-20-15-21(10-12-40(20,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52-7)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-18,20-23,25,27-28,31-36,38-39,42,44-45,47-50H,4,8-16H2,1-3,5-7H3/t18-,20+,21+,22-,23+,25-,27+,28-,31+,32+,33+,34-,35+,36-,38+,39-,40+,41-/m1/s1
InChI Key USPOONQXJWBLPM-HKAYIPGOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H62O15
Molecular Weight 794.90 g/mol
Exact Mass 794.40887127 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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methyl (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-(((3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-((2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl)-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta(a)phenanthren-3-yl)oxy)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylate
methyl (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
RefChem:157865
CHEMBL1214464

2D Structure

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2D Structure of Methyl Ester Pandaroside J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7489 74.89%
Caco-2 - 0.8741 87.41%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8268 82.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8142 81.42%
OATP1B3 inhibitior + 0.8035 80.35%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6032 60.32%
BSEP inhibitior + 0.7017 70.17%
P-glycoprotein inhibitior + 0.7342 73.42%
P-glycoprotein substrate + 0.5585 55.85%
CYP3A4 substrate + 0.7532 75.32%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8936 89.36%
CYP3A4 inhibition - 0.8412 84.12%
CYP2C9 inhibition - 0.7918 79.18%
CYP2C19 inhibition - 0.8786 87.86%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.8680 86.80%
CYP2C8 inhibition + 0.6737 67.37%
CYP inhibitory promiscuity - 0.9269 92.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6760 67.60%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.5649 56.49%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.7515 75.15%
Human Ether-a-go-go-Related Gene inhibition + 0.6717 67.17%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6908 69.08%
skin sensitisation - 0.9006 90.06%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6637 66.37%
Acute Oral Toxicity (c) III 0.5026 50.26%
Estrogen receptor binding + 0.8496 84.96%
Androgen receptor binding + 0.7551 75.51%
Thyroid receptor binding - 0.5962 59.62%
Glucocorticoid receptor binding + 0.7038 70.38%
Aromatase binding + 0.6954 69.54%
PPAR gamma + 0.7561 75.61%
Honey bee toxicity - 0.6048 60.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9787 97.87%

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 99.64% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.46% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.21% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.91% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.70% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.20% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.82% 94.33%
CHEMBL237 P41145 Kappa opioid receptor 88.60% 98.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.57% 98.05%
CHEMBL204 P00734 Thrombin 87.97% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.79% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.13% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 87.03% 98.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.69% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.52% 95.56%
CHEMBL1871 P10275 Androgen Receptor 86.50% 96.43%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.81% 95.83%
CHEMBL1937 Q92769 Histone deacetylase 2 85.07% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.99% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.98% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.67% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.63% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.98% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 83.76% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.17% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.00% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.87% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.04% 96.90%
CHEMBL220 P22303 Acetylcholinesterase 81.89% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.75% 96.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.71% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.22% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.95% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.80% 90.71%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.57% 98.46%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.33% 96.77%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 49863905
LOTUS LTS0007144
wikiData Q105278408