(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: de315f3c-9661-4586-ab79-afcc991dc795
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C64H102O30/c1-11-24(2)51(81)87-34-20-58(4,5)18-31-63-17-13-30-60(8)15-14-33(59(6,7)29(60)12-16-61(30,9)62(63,10)19-32(68)64(31,34)57(82)94-63)88-56-49(93-53-43(77)39(73)37(71)27(21-65)85-53)45(44(78)46(90-56)50(79)80)89-55-48(41(75)38(72)28(22-66)86-55)92-54-47(40(74)35(69)25(3)84-54)91-52-42(76)36(70)26(67)23-83-52/h11,25-49,52-57,65-78,82H,12-23H2,1-10H3,(H,79,80)/b24-11-/t25-,26+,27+,28+,29-,30+,31-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41-,42+,43+,44-,45-,46-,47+,48+,49+,52-,53-,54-,55-,56+,57-,60-,61+,62-,63-,64+/m0/s1
• InChI Key: RURLGIQYJGKEQM-SDZMPNKRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₂O₃₀
• Molecular Weight: 1351.50 g/mol
• Exact Mass: 1350.64559183 g/mol
• Topological Polar Surface Area (TPSA): 469.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -2.96
• H-Bond Acceptor: 29
• H-Bond Donor: 16
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7897	78.97%
Caco-2	-	0.8664	86.64%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8104	81.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7692	76.92%
OATP1B3 inhibitior	+	0.9039	90.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9360	93.60%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.6143	61.43%
CYP3A4 substrate	+	0.7446	74.46%
CYP2C9 substrate	-	0.8026	80.26%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.8456	84.56%
CYP2C9 inhibition	-	0.7544	75.44%
CYP2C19 inhibition	-	0.8882	88.82%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8958	89.58%
CYP2C8 inhibition	+	0.7768	77.68%
CYP inhibitory promiscuity	-	0.9494	94.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5765	57.65%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.5476	54.76%
Skin corrosion	-	0.9378	93.78%
Ames mutagenesis	-	0.5678	56.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7752	77.52%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.8584	85.84%
skin sensitisation	-	0.8994	89.94%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.9181	91.81%
Acute Oral Toxicity (c)	III	0.4566	45.66%
Estrogen receptor binding	+	0.7482	74.82%
Androgen receptor binding	+	0.7556	75.56%
Thyroid receptor binding	+	0.6587	65.87%
Glucocorticoid receptor binding	+	0.8041	80.41%
Aromatase binding	+	0.6731	67.31%
PPAR gamma	+	0.8272	82.72%
Honey bee toxicity	-	0.5892	58.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9692	96.92%

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	97.54%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.44%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	95.28%	91.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.40%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.46%	93.00%
CHEMBL2581	P07339	Cathepsin D	88.92%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.92%	86.33%
CHEMBL233	P35372	Mu opioid receptor	88.17%	97.93%
CHEMBL4302	P08183	P-glycoprotein 1	87.98%	92.98%
CHEMBL226	P30542	Adenosine A1 receptor	87.00%	95.93%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.84%	95.36%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	86.72%	97.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.72%	91.07%
CHEMBL237	P41145	Kappa opioid receptor	86.60%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	85.89%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.65%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	85.38%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.26%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	83.62%	94.75%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.75%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.50%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.44%	98.75%
CHEMBL5028	O14672	ADAM10	80.25%	97.50%

Plants that contains it

• Maesa japonica

Cross-Links

• PubChem: 10534498
• LOTUS: LTS0103589
• wikiData: Q105245754