2-[5-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: cd780210-b961-4f16-8595-8f4f9139699b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C57H92O27/c1-21-8-13-57(74-19-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)76-54-49(83-51-43(69)39(65)35(61)23(3)75-51)45(71)47(32(18-60)79-54)81-53-46(72)48(82-52-44(70)41(67)37(63)31(17-59)78-52)38(64)33(80-53)20-73-50-42(68)40(66)36(62)30(16-58)77-50/h6,21-23,25-54,58-72H,7-20H2,1-5H3
• InChI Key: XJABEGLYGHXZEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₇
• Molecular Weight: 1209.30 g/mol
• Exact Mass: 1208.58259765 g/mol
• Topological Polar Surface Area (TPSA): 414.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -4.14
• H-Bond Acceptor: 27
• H-Bond Donor: 15
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.8776	87.76%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9453	94.53%
P-glycoprotein inhibitior	+	0.7378	73.78%
P-glycoprotein substrate	+	0.5643	56.43%
CYP3A4 substrate	+	0.7487	74.87%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7910	79.10%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8559	85.59%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9750	97.50%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8509	85.09%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8674	86.74%
Androgen receptor binding	+	0.7284	72.84%
Thyroid receptor binding	+	0.5642	56.42%
Glucocorticoid receptor binding	+	0.6734	67.34%
Aromatase binding	+	0.6427	64.27%
PPAR gamma	+	0.8038	80.38%
Honey bee toxicity	-	0.5796	57.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9442	94.42%

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	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.25%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.50%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.56%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.67%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	91.53%	95.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.02%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.34%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.80%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.62%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	88.29%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.99%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.43%	93.04%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.57%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.84%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.75%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.93%	86.92%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.48%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	81.44%	94.73%
CHEMBL237	P41145	Kappa opioid receptor	81.37%	98.10%
CHEMBL1871	P10275	Androgen Receptor	80.80%	96.43%
CHEMBL2581	P07339	Cathepsin D	80.50%	98.95%

Plants that contains it

• Allium vineale

Cross-Links

• PubChem: 14393905
• LOTUS: LTS0268511
• wikiData: Q105328815