PlantaeDB Logo
Login Sign-up

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

Top
Internal ID 0130e6ee-75ef-484a-b802-8b430d463e51
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name (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-carboxylic acid
SMILES (Canonical) CCC(C(C)C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(CO6)O)O)O)O)C)C)O
SMILES (Isomeric) CC[C@H](C(C)C)C(=O)C[C@@H](C)C1=C(C(=O)[C@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)O
InChI InChI=1S/C40H60O14/c1-7-21(17(2)3)24(41)14-18(4)26-29(44)30(45)27-22-9-8-19-15-20(10-12-39(19,5)23(22)11-13-40(26,27)6)52-38-33(48)34(32(47)35(54-38)36(49)50)53-37-31(46)28(43)25(42)16-51-37/h9,17-21,23,25,27-28,31-35,37-38,42-44,46-48H,7-8,10-16H2,1-6H3,(H,49,50)/t18-,19+,20+,21-,23+,25-,27+,28+,31-,32+,33-,34+,35+,37+,38-,39+,40-/m1/s1
InChI Key UUZNGYBZCIIUTK-IEWDKBCYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C40H60O14
Molecular Weight 764.90 g/mol
Exact Mass 764.39830658 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

Top
CHEMBL1214455

2D Structure

Top
2D Structure of Pandaroside G

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9366 93.66%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8635 86.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.8625 86.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.8660 86.60%
P-glycoprotein inhibitior + 0.7259 72.59%
P-glycoprotein substrate + 0.6002 60.02%
CYP3A4 substrate + 0.7285 72.85%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.6904 69.04%
CYP2C9 inhibition - 0.8028 80.28%
CYP2C19 inhibition - 0.9173 91.73%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.9270 92.70%
CYP2C8 inhibition + 0.6644 66.44%
CYP inhibitory promiscuity - 0.9090 90.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5861 58.61%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9143 91.43%
Skin irritation + 0.5922 59.22%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6768 67.68%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5616 56.16%
skin sensitisation - 0.9039 90.39%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8126 81.26%
Acute Oral Toxicity (c) III 0.5909 59.09%
Estrogen receptor binding + 0.8406 84.06%
Androgen receptor binding + 0.7023 70.23%
Thyroid receptor binding - 0.5805 58.05%
Glucocorticoid receptor binding + 0.6811 68.11%
Aromatase binding + 0.6541 65.41%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.7391 73.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9889 98.89%

Targets

Top

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 98.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.61% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.94% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.89% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.78% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.00% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 91.86% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.01% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.95% 90.71%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.72% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.35% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.02% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.93% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.98% 94.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.86% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.00% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.98% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.00% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.67% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.59% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 81.57% 91.19%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.84% 94.97%
CHEMBL2514 O95665 Neurotensin receptor 2 80.39% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.29% 90.24%

Plants that contains it

Top
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

Top
PubChem 46918834
LOTUS LTS0144231
wikiData Q105279685