Elliptoside B

Details

• Internal ID: 4c1bb6f6-75fd-4770-ab11-233c0fcd7e10
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[(2Z)-6-[3,4-dihydroxy-5-[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C96H152O45/c1-16-91(11,123)26-18-20-39(3)78(120)135-73-41(5)128-85(71(118)66(73)113)141-92(12,17-2)27-19-21-43(33-97)79(121)133-55-32-96(88(122)140-87-77(65(112)59(106)48(35-99)131-87)139-84-72(119)75(137-83-70(117)62(109)58(105)47(34-98)129-83)74(42(6)127-84)136-82-68(115)60(107)49(36-100)130-82)45(30-89(55,7)8)44-22-23-52-93(13)28-25-54(90(9,10)51(93)24-29-94(52,14)95(44,15)31-53(96)102)134-81-69(116)63(110)61(108)50(132-81)38-125-86-76(64(111)56(103)40(4)126-86)138-80-67(114)57(104)46(101)37-124-80/h16-17,20-22,40-42,45-77,80-87,97-119,123H,1-2,18-19,23-38H2,3-15H3/b39-20-,43-21-
• InChI Key: KVQWKAYXWSDOEQ-DQDULWNZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₆H₁₅₂O₄₅
• Molecular Weight: 2026.20 g/mol
• Exact Mass: 2025.9639176 g/mol
• Topological Polar Surface Area (TPSA): 703.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -5.03
• H-Bond Acceptor: 45
• H-Bond Donor: 24
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8249	82.49%
Caco-2	-	0.8562	85.62%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8531	85.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7416	74.16%
OATP1B3 inhibitior	+	0.8176	81.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9651	96.51%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.7899	78.99%
CYP3A4 substrate	+	0.7634	76.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8807	88.07%
CYP3A4 inhibition	-	0.7537	75.37%
CYP2C9 inhibition	-	0.8161	81.61%
CYP2C19 inhibition	-	0.9031	90.31%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.9015	90.15%
CYP2C8 inhibition	+	0.8532	85.32%
CYP inhibitory promiscuity	-	0.9487	94.87%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5007	50.07%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8955	89.55%
Skin irritation	+	0.5192	51.92%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7333	73.33%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8968	89.68%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.9028	90.28%
Acute Oral Toxicity (c)	III	0.6807	68.07%
Estrogen receptor binding	-	0.5284	52.84%
Androgen receptor binding	+	0.7685	76.85%
Thyroid receptor binding	+	0.7953	79.53%
Glucocorticoid receptor binding	+	0.8462	84.62%
Aromatase binding	+	0.8058	80.58%
PPAR gamma	+	0.7987	79.87%
Honey bee toxicity	-	0.5922	59.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9841	98.41%

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	99.56%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.58%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.21%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.84%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	93.74%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.16%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.87%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.07%	94.73%
CHEMBL325	Q13547	Histone deacetylase 1	90.71%	95.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.36%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.32%	95.93%
CHEMBL1871	P10275	Androgen Receptor	90.12%	96.43%
CHEMBL5028	O14672	ADAM10	89.51%	97.50%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.28%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.88%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.38%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.85%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.37%	95.50%
CHEMBL233	P35372	Mu opioid receptor	84.00%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.76%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.60%	97.21%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.55%	85.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.87%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.67%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.52%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.91%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.38%	96.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.25%	93.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.37%	88.56%

Plants that contains it

• Archidendron ellipticum

Cross-Links

• PubChem: 5352079
• LOTUS: LTS0092928
• wikiData: Q105146670