Maesasaponin V2

Details

• Internal ID: 55ace3cd-af44-4619-9d77-5d41014613e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2-acetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-propanoyloxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C64H102O28/c1-13-26(3)52(79)91-50-51(87-37(69)14-2)64-34(21-58(50,6)7)63(92-57(64)80)20-16-33-60(10)18-17-35(59(8,9)32(60)15-19-61(33,11)62(63,12)22-36(64)82-28(5)68)86-56-49(90-54-46(78)43(75)39(71)29(23-65)83-54)47(41(73)31(25-67)85-56)88-55-48(44(76)40(72)30(24-66)84-55)89-53-45(77)42(74)38(70)27(4)81-53/h13,27,29-36,38-51,53-57,65-67,70-78,80H,14-25H2,1-12H3/b26-13+/t27-,29+,30+,31+,32?,33?,34?,35-,36+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49+,50-,51-,53-,54-,55-,56-,57-,60-,61+,62-,63-,64+/m0/s1
• InChI Key: GQPJZZLBAIFGNG-KTICCZTFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₂O₂₈
• Molecular Weight: 1319.50 g/mol
• Exact Mass: 1318.65576259 g/mol
• Topological Polar Surface Area (TPSA): 425.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 28
• H-Bond Donor: 13
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8459	84.59%
Caco-2	-	0.8643	86.43%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8263	82.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7880	78.80%
OATP1B3 inhibitior	+	0.8728	87.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9660	96.60%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.6198	61.98%
CYP3A4 substrate	+	0.7461	74.61%
CYP2C9 substrate	-	0.8029	80.29%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	-	0.7990	79.90%
CYP2C9 inhibition	-	0.6966	69.66%
CYP2C19 inhibition	-	0.8268	82.68%
CYP2D6 inhibition	-	0.9311	93.11%
CYP1A2 inhibition	-	0.8587	85.87%
CYP2C8 inhibition	+	0.7785	77.85%
CYP inhibitory promiscuity	-	0.8697	86.97%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5806	58.06%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.5801	58.01%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7743	77.43%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.8156	81.56%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7168	71.68%
Acute Oral Toxicity (c)	III	0.6348	63.48%
Estrogen receptor binding	+	0.6939	69.39%
Androgen receptor binding	+	0.7591	75.91%
Thyroid receptor binding	+	0.6751	67.51%
Glucocorticoid receptor binding	+	0.8075	80.75%
Aromatase binding	+	0.6846	68.46%
PPAR gamma	+	0.8131	81.31%
Honey bee toxicity	-	0.5783	57.83%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.9861	98.61%

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	97.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.75%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	96.42%	91.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.41%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	94.02%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.01%	97.36%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.66%	95.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.40%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.27%	91.03%
CHEMBL5255	O00206	Toll-like receptor 4	89.30%	92.50%
CHEMBL259	P32245	Melanocortin receptor 4	88.72%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.61%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.98%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.14%	93.00%
CHEMBL237	P41145	Kappa opioid receptor	86.87%	98.10%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.38%	98.99%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.21%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.69%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.44%	94.45%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.33%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.07%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.09%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.96%	94.33%
CHEMBL233	P35372	Mu opioid receptor	82.89%	97.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.47%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.81%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.76%	97.25%
CHEMBL202	P00374	Dihydrofolate reductase	81.52%	89.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.38%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	80.97%	91.19%
CHEMBL1871	P10275	Androgen Receptor	80.58%	96.43%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.12%	82.50%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 6478546
• LOTUS: LTS0060842
• wikiData: Q105107181