(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: a246f632-cffa-4a86-8c97-44fcfd6d4a61
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C51H84O25/c1-19(18-68-45-40(64)36(60)33(57)27(14-52)70-45)7-10-51(67)20(2)32-26(76-51)13-25-23-6-5-21-11-22(12-31(56)50(21,4)24(23)8-9-49(25,32)3)69-46-42(66)39(63)43(30(17-55)73-46)74-48-44(38(62)35(59)29(16-54)72-48)75-47-41(65)37(61)34(58)28(15-53)71-47/h5,19-20,22-48,52-67H,6-18H2,1-4H3/t19-,20+,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51-/m1/s1
• InChI Key: UPVLYUWJHDSLLG-AUDWHUNLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₅
• Molecular Weight: 1097.20 g/mol
• Exact Mass: 1096.53016816 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -5.06
• H-Bond Acceptor: 25
• H-Bond Donor: 16
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8836	88.36%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8723	87.23%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7858	78.58%
P-glycoprotein inhibitior	+	0.7404	74.04%
P-glycoprotein substrate	+	0.6432	64.32%
CYP3A4 substrate	+	0.7513	75.13%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8336	83.36%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7019	70.19%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9036	90.36%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.8937	89.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8358	83.58%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8158	81.58%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8568	85.68%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8555	85.55%
Androgen receptor binding	+	0.7259	72.59%
Thyroid receptor binding	+	0.5254	52.54%
Glucocorticoid receptor binding	+	0.6544	65.44%
Aromatase binding	+	0.6722	67.22%
PPAR gamma	+	0.7907	79.07%
Honey bee toxicity	-	0.6054	60.54%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9176	91.76%

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	98.44%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.48%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.46%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.29%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.90%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.02%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.33%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.93%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.85%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.44%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	88.16%	95.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.08%	98.05%
CHEMBL1937	Q92769	Histone deacetylase 2	85.84%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.57%	97.29%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.37%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.89%	97.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.75%	98.46%
CHEMBL3401	O75469	Pregnane X receptor	82.65%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	82.27%	87.38%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.25%	96.31%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.20%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.18%	94.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.96%	89.05%
CHEMBL1871	P10275	Androgen Receptor	81.92%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.78%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.32%	90.08%
CHEMBL5255	O00206	Toll-like receptor 4	81.15%	92.50%
CHEMBL2581	P07339	Cathepsin D	80.46%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.30%	96.90%
CHEMBL5028	O14672	ADAM10	80.12%	97.50%
CHEMBL242	Q92731	Estrogen receptor beta	80.00%	98.35%

Plants that contains it

• Polygonatum kingianum

Cross-Links

• PubChem: 162976372
• LOTUS: LTS0223852
• wikiData: Q105277013