16-[5-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one

Details

• Internal ID: 2ce4f1a3-70b5-460b-845b-5c9927d9cead
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
• InChI: InChI=1S/C55H86O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h13,20-24,26-32,34-52,56-60,62-70H,5-12,14-19H2,1-4H3
• InChI Key: BTSNKLNQWIMUMJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₆O₂₇
• Molecular Weight: 1179.30 g/mol
• Exact Mass: 1178.53564746 g/mol
• Topological Polar Surface Area (TPSA): 411.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -4.71
• H-Bond Acceptor: 27
• H-Bond Donor: 14
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8294	82.94%
Caco-2	-	0.8732	87.32%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8220	82.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8699	86.99%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9444	94.44%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.6224	62.24%
CYP3A4 substrate	+	0.7454	74.54%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.8786	87.86%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.9172	91.72%
CYP2C8 inhibition	+	0.7095	70.95%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5179	51.79%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9023	90.23%
Skin irritation	+	0.5497	54.97%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8360	83.60%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4500	45.00%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.8625	86.25%
Androgen receptor binding	+	0.7528	75.28%
Thyroid receptor binding	+	0.5950	59.50%
Glucocorticoid receptor binding	+	0.7303	73.03%
Aromatase binding	+	0.6419	64.19%
PPAR gamma	+	0.8151	81.51%
Honey bee toxicity	-	0.5934	59.34%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9416	94.16%

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	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.33%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.06%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	93.71%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.36%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.27%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.58%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	89.22%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.88%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.81%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.55%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.97%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.49%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.66%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.63%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.50%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.06%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.58%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.37%	86.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.26%	96.61%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.02%	94.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.53%	94.80%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.60%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.32%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75069256
• LOTUS: LTS0015866
• wikiData: Q104945845