Mogroside II E

Details

• Internal ID: c6ced5b6-f915-4714-a9ed-702161da2660
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3S,4R,5R,6S)-2-[[(3R,9S,10S,11S,13S,14R,17S)-11-hydroxy-17-[(2S,5R)-6-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C
• SMILES (Isomeric): C[C@@H](CC[C@H](C(C)(C)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)[C@@H]2CC[C@]3([C@]2(C[C@@H]([C@]4(C3CC=C5[C@@H]4CC[C@H](C5(C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)C)O)C)C
• InChI: InChI=1S/C42H72O14/c1-20(9-13-29(39(4,5)52)56-37-35(51)33(49)31(47)25(19-44)54-37)21-15-16-40(6)26-12-10-22-23(42(26,8)27(45)17-41(21,40)7)11-14-28(38(22,2)3)55-36-34(50)32(48)30(46)24(18-43)53-36/h10,20-21,23-37,43-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26?,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42+/m0/s1
• InChI Key: WVXIMWMLKSCVTD-XLTIFXSHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₄
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.49220697 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7547	75.47%
Caco-2	-	0.8778	87.78%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7664	76.64%
OATP2B1 inhibitior	-	0.8734	87.34%
OATP1B1 inhibitior	+	0.8552	85.52%
OATP1B3 inhibitior	-	0.2571	25.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.6282	62.82%
P-glycoprotein inhibitior	+	0.7572	75.72%
P-glycoprotein substrate	-	0.5272	52.72%
CYP3A4 substrate	+	0.7135	71.35%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.9485	94.85%
CYP2C9 inhibition	-	0.8767	87.67%
CYP2C19 inhibition	-	0.9161	91.61%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.9112	91.12%
CYP2C8 inhibition	+	0.6142	61.42%
CYP inhibitory promiscuity	-	0.9421	94.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9112	91.12%
Skin irritation	-	0.5835	58.35%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.7837	78.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8470	84.70%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7104	71.04%
skin sensitisation	-	0.8992	89.92%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7403	74.03%
Acute Oral Toxicity (c)	III	0.5598	55.98%
Estrogen receptor binding	+	0.7472	74.72%
Androgen receptor binding	+	0.7484	74.84%
Thyroid receptor binding	-	0.5808	58.08%
Glucocorticoid receptor binding	+	0.6215	62.15%
Aromatase binding	+	0.6485	64.85%
PPAR gamma	+	0.7160	71.60%
Honey bee toxicity	-	0.7034	70.34%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9262	92.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.86%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.90%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.53%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.05%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.54%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.45%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.00%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.38%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.20%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.14%	86.33%
CHEMBL1977	P11473	Vitamin D receptor	84.88%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.65%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.27%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.27%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.78%	94.73%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.27%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.32%	94.78%
CHEMBL1873	P00750	Tissue-type plasminogen activator	81.13%	93.33%
CHEMBL5028	O14672	ADAM10	80.97%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.34%	95.89%

Plants that contains it

• Siraitia grosvenorii

Cross-Links

• PubChem: 133562524
• LOTUS: LTS0222993
• wikiData: Q105313854