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Pandaroside F

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 a74b4563-a869-49a3-bd9f-6e0c9617adf2
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,10S,13S,14R)-17-[(2R,5R)-5,6-dimethyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14-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)
SMILES (Isomeric)
InChI InChI=1S/C39H58O14/c1-16(2)18(4)23(40)13-17(3)25-28(43)29(44)26-21-8-7-19-14-20(9-11-38(19,5)22(21)10-12-39(25,26)6)51-37-32(47)33(31(46)34(53-37)35(48)49)52-36-30(45)27(42)24(41)15-50-36/h16-20,24,26-27,30-34,36-37,41-43,45-47H,7-15H2,1-6H3,(H,48,49)/t17-,18-,19+,20+,24-,26+,27+,30-,31+,32-,33+,34+,36+,37-,38+,39-/m1/s1
InChI Key VFKROSWJOQFOCO-GZLBTCILSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58O14
Molecular Weight 750.90 g/mol
Exact Mass 750.38265652 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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CHEMBL1214454

2D Structure

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2D Structure of Pandaroside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8884 88.84%
Caco-2 - 0.8725 87.25%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8773 87.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.8325 83.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6308 63.08%
BSEP inhibitior + 0.6303 63.03%
P-glycoprotein inhibitior + 0.7234 72.34%
P-glycoprotein substrate + 0.5340 53.40%
CYP3A4 substrate + 0.7190 71.90%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.8567 85.67%
CYP2C9 inhibition - 0.8263 82.63%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.9184 91.84%
CYP2C8 inhibition + 0.6456 64.56%
CYP inhibitory promiscuity - 0.9441 94.41%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9126 91.26%
Skin irritation + 0.5676 56.76%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6775 67.75%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5327 53.27%
skin sensitisation - 0.9052 90.52%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7576 75.76%
Acute Oral Toxicity (c) III 0.5555 55.55%
Estrogen receptor binding + 0.8292 82.92%
Androgen receptor binding + 0.7087 70.87%
Thyroid receptor binding - 0.5827 58.27%
Glucocorticoid receptor binding + 0.6855 68.55%
Aromatase binding + 0.6790 67.90%
PPAR gamma + 0.7058 70.58%
Honey bee toxicity - 0.7309 73.09%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9836 98.36%

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 99.29% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.33% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.93% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.33% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.09% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.58% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 92.10% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 91.97% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.32% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.29% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 89.58% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.30% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.13% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.52% 94.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.46% 94.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.79% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.52% 95.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.52% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.33% 94.08%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.06% 92.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.84% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.71% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.67% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.66% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.51% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.22% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.93% 96.47%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.92% 94.97%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.30% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 81.00% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.77% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.44% 95.71%

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 46918737
LOTUS LTS0165053
wikiData Q105285348