Methyl Ester Pandaroside I

Details

• Internal ID: 275f3387-70b1-4dae-8277-3d1f14751778
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
• IUPAC Name: methyl (2S,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CCC(C(C)C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)OC)OC6C(C(C(C(O6)C)O)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]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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)O)O)C)C)O
• InChI: InChI=1S/C42H66O14/c1-9-23(18(2)3)26(43)16-19(4)27-30(45)31(46)28-24-11-10-21-17-22(12-14-41(21,6)25(24)13-15-42(27,28)7)54-40-35(50)33(48)36(37(56-40)38(51)52-8)55-39-34(49)32(47)29(44)20(5)53-39/h18-25,28-29,32-37,39-40,44-45,47-50H,9-17H2,1-8H3/t19-,20-,21+,22+,23-,24-,25+,28+,29-,32+,33-,34+,35-,36+,37+,39-,40-,41+,42-/m1/s1
• InChI Key: CPOIDWLCBCSIDX-QMPNUASNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₄
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.44525677 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

• CHEMBL1214463

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8737	87.37%
Caco-2	-	0.8766	87.66%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7422	74.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8282	82.82%
OATP1B3 inhibitior	+	0.8761	87.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8051	80.51%
P-glycoprotein inhibitior	+	0.7467	74.67%
P-glycoprotein substrate	+	0.6543	65.43%
CYP3A4 substrate	+	0.7482	74.82%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8913	89.13%
CYP3A4 inhibition	-	0.6832	68.32%
CYP2C9 inhibition	-	0.8485	84.85%
CYP2C19 inhibition	-	0.8422	84.22%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.8694	86.94%
CYP2C8 inhibition	+	0.6676	66.76%
CYP inhibitory promiscuity	-	0.8460	84.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6080	60.80%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9122	91.22%
Skin irritation	-	0.5280	52.80%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.7191	71.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.6982	69.82%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8465	84.65%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7605	76.05%
Acute Oral Toxicity (c)	III	0.3580	35.80%
Estrogen receptor binding	+	0.8214	82.14%
Androgen receptor binding	+	0.7628	76.28%
Thyroid receptor binding	-	0.5984	59.84%
Glucocorticoid receptor binding	+	0.7453	74.53%
Aromatase binding	+	0.6948	69.48%
PPAR gamma	+	0.7322	73.22%
Honey bee toxicity	-	0.6546	65.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9838	98.38%

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.48%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.68%	96.38%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.98%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.56%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.44%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.03%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.57%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.55%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.52%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.17%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.80%	94.33%
CHEMBL237	P41145	Kappa opioid receptor	86.18%	98.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.09%	98.46%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.83%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.90%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.05%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL1871	P10275	Androgen Receptor	83.73%	96.43%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.68%	97.50%
CHEMBL299	P17252	Protein kinase C alpha	82.86%	98.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.63%	98.05%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.88%	92.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.33%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.31%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.02%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46919009
• LOTUS: LTS0036300
• wikiData: Q104967678