Marsdenoside E

Details

• Internal ID: 142555e8-b968-4594-8b2c-b155e97c4f3c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] propanoate
• InChI: InChI=1S/C40H62O14/c1-10-27(43)52-33-34-37(6)14-12-24(51-28-18-26(46-8)31(21(4)48-28)53-36-30(45)32(47-9)29(44)20(3)49-36)17-23(37)11-15-39(34)40(54-39)16-13-25(19(2)41)38(40,7)35(33)50-22(5)42/h20-21,23-26,28-36,44-45H,10-18H2,1-9H3/t20-,21-,23+,24+,25+,26-,28+,29-,30-,31-,32-,33+,34-,35-,36+,37+,38+,39+,40-/m1/s1
• InChI Key: LEEWTMLNCOXXAS-KQKMIYNKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₄
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.41395665 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 14
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8562	85.62%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6018	60.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8375	83.75%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8231	82.31%
P-glycoprotein inhibitior	+	0.7750	77.50%
P-glycoprotein substrate	+	0.6989	69.89%
CYP3A4 substrate	+	0.7404	74.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.8475	84.75%
CYP2C9 inhibition	-	0.8710	87.10%
CYP2C19 inhibition	-	0.8762	87.62%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.8515	85.15%
CYP2C8 inhibition	+	0.6231	62.31%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7011	70.11%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9110	91.10%
Skin irritation	-	0.6622	66.22%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7084	70.84%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6726	67.26%
skin sensitisation	-	0.8765	87.65%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4599	45.99%
Acute Oral Toxicity (c)	I	0.3440	34.40%
Estrogen receptor binding	+	0.7628	76.28%
Androgen receptor binding	+	0.7305	73.05%
Thyroid receptor binding	-	0.5638	56.38%
Glucocorticoid receptor binding	+	0.7425	74.25%
Aromatase binding	+	0.6625	66.25%
PPAR gamma	+	0.7454	74.54%
Honey bee toxicity	-	0.6512	65.12%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.9243	92.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.86%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.43%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.18%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.87%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.50%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	89.71%	91.19%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.19%	95.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.08%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.29%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.27%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.83%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.15%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.35%	98.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.94%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.53%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.20%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.67%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.51%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.06%	97.36%
CHEMBL5028	O14672	ADAM10	81.69%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.30%	96.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.17%	95.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.76%	97.28%
CHEMBL237	P41145	Kappa opioid receptor	80.67%	98.10%

Plants that contains it

• Gongronemopsis tenacissima

Cross-Links

• PubChem: 101743840
• LOTUS: LTS0022046
• wikiData: Q105150531