[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: b07c4df1-9022-4b53-86b5-7a9d3c812596
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C48H78O21S/c1-22-30(51)32(53)35(56)40(64-22)67-38-25(19-49)65-39(37(58)34(38)55)63-20-26-31(52)33(54)36(57)41(66-26)68-42(59)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(69-70(60,61)62)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-58H,9-21H2,1-7H3,(H,60,61,62)/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
• InChI Key: NZRJIVHJUQXZLX-HYXYOFMCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₁S
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.47563067 g/mol
• Topological Polar Surface Area (TPSA): 347.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.03
• H-Bond Acceptor: 20
• H-Bond Donor: 11
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7983	79.83%
Caco-2	-	0.8782	87.82%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5949	59.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9000	90.00%
OATP1B3 inhibitior	+	0.9045	90.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	+	0.9280	92.80%
P-glycoprotein inhibitior	+	0.7463	74.63%
P-glycoprotein substrate	-	0.5226	52.26%
CYP3A4 substrate	+	0.7282	72.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.8772	87.72%
CYP2C9 inhibition	-	0.7536	75.36%
CYP2C19 inhibition	-	0.7222	72.22%
CYP2D6 inhibition	-	0.8709	87.09%
CYP1A2 inhibition	-	0.7409	74.09%
CYP2C8 inhibition	+	0.7236	72.36%
CYP inhibitory promiscuity	-	0.9060	90.60%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.5720	57.20%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.9022	90.22%
Skin irritation	-	0.7578	75.78%
Skin corrosion	-	0.9090	90.90%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7462	74.62%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9053	90.53%
Acute Oral Toxicity (c)	III	0.6079	60.79%
Estrogen receptor binding	+	0.8265	82.65%
Androgen receptor binding	+	0.7430	74.30%
Thyroid receptor binding	+	0.5650	56.50%
Glucocorticoid receptor binding	+	0.7772	77.72%
Aromatase binding	+	0.6227	62.27%
PPAR gamma	+	0.8299	82.99%
Honey bee toxicity	-	0.6592	65.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9912	99.12%

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	97.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.70%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.08%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.05%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.90%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.70%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.91%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.24%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.45%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	87.03%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.44%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.13%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.17%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.18%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.86%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.57%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.19%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.09%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.05%	94.33%
CHEMBL4302	P08183	P-glycoprotein 1	82.52%	92.98%
CHEMBL340	P08684	Cytochrome P450 3A4	81.42%	91.19%

Plants that contains it

• Meryta denhamii

Cross-Links

• PubChem: 24896933
• NPASS: NPC64360
• LOTUS: LTS0199870
• wikiData: Q105188408