Pandaroside E

Details

• Internal ID: 1f77c0d1-e802-476f-a1a5-d576061e79fb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
• IUPAC Name: (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(C)C(=C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3=C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(CO6)O)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(CCC3=C2CC[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/C39H56O14/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/h16-17,19-20,24,26-27,30-34,36-37,41-43,45-47H,4,7-15H2,1-3,5-6H3,(H,48,49)/t17-,19+,20+,24-,26+,27+,30-,31+,32-,33+,34+,36+,37-,38+,39-/m1/s1
• InChI Key: UANGRNNMWQIQDF-JPMZEALRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₆O₁₄
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.36700646 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

• CHEMBL1214453

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8755	87.55%
Caco-2	-	0.8712	87.12%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8579	85.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8269	82.69%
OATP1B3 inhibitior	+	0.8032	80.32%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6808	68.08%
BSEP inhibitior	+	0.6803	68.03%
P-glycoprotein inhibitior	+	0.7219	72.19%
P-glycoprotein substrate	+	0.5473	54.73%
CYP3A4 substrate	+	0.7233	72.33%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8939	89.39%
CYP3A4 inhibition	-	0.7859	78.59%
CYP2C9 inhibition	-	0.7894	78.94%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	-	0.9022	90.22%
CYP2C8 inhibition	+	0.6778	67.78%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6242	62.42%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9116	91.16%
Skin irritation	+	0.5824	58.24%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6435	64.35%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5024	50.24%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7763	77.63%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	+	0.8377	83.77%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	-	0.5821	58.21%
Glucocorticoid receptor binding	+	0.6777	67.77%
Aromatase binding	+	0.6913	69.13%
PPAR gamma	+	0.7203	72.03%
Honey bee toxicity	-	0.7063	70.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

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	99.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.37%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	98.32%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	97.41%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.73%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.01%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	91.99%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.51%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	91.12%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.35%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.98%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.95%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.66%	95.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.34%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.05%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.88%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.74%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	85.56%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.42%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.81%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.20%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.59%	94.62%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.59%	92.78%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.35%	90.24%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.22%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.37%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.28%	97.33%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.25%	94.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.06%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46918736
• LOTUS: LTS0195321
• wikiData: Q105268931