16-[5-[4-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one

Details

• Internal ID: da827536-4bfa-44b6-b62c-44df28b26984
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[5-[4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
• InChI: InChI=1S/C56H90O28/c1-20(18-74-50-43(70)40(67)37(64)30(14-57)78-50)5-8-28-21(2)35-29(77-28)12-26-24-7-6-22-11-23(9-10-55(22,3)25(24)13-34(62)56(26,35)4)76-51-45(72)42(69)47(33(17-60)81-51)82-53-46(73)48(39(66)32(16-59)80-53)83-54-49(36(63)27(61)19-75-54)84-52-44(71)41(68)38(65)31(15-58)79-52/h20,22-27,29-33,35-54,57-61,63-73H,5-19H2,1-4H3
• InChI Key: YFFBMQKDVIARDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₈
• Molecular Weight: 1211.30 g/mol
• Exact Mass: 1210.56186221 g/mol
• Topological Polar Surface Area (TPSA): 442.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -5.36
• H-Bond Acceptor: 28
• H-Bond Donor: 16
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7742	77.42%
Caco-2	-	0.8719	87.19%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7887	78.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8404	84.04%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9349	93.49%
P-glycoprotein inhibitior	+	0.7432	74.32%
P-glycoprotein substrate	+	0.7142	71.42%
CYP3A4 substrate	+	0.7518	75.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.9260	92.60%
CYP2C9 inhibition	-	0.9225	92.25%
CYP2C19 inhibition	-	0.9271	92.71%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.9132	91.32%
CYP2C8 inhibition	+	0.6753	67.53%
CYP inhibitory promiscuity	-	0.9428	94.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5826	58.26%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9013	90.13%
Skin irritation	+	0.5363	53.63%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.7315	73.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.8229	82.29%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9216	92.16%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.9391	93.91%
Acute Oral Toxicity (c)	I	0.7446	74.46%
Estrogen receptor binding	+	0.8461	84.61%
Androgen receptor binding	+	0.7554	75.54%
Thyroid receptor binding	+	0.5376	53.76%
Glucocorticoid receptor binding	+	0.7312	73.12%
Aromatase binding	+	0.6896	68.96%
PPAR gamma	+	0.8023	80.23%
Honey bee toxicity	-	0.5847	58.47%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9343	93.43%

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	95.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.89%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.42%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	93.17%	94.75%
CHEMBL4581	P52732	Kinesin-like protein 1	90.59%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.64%	90.71%
CHEMBL2996	Q05655	Protein kinase C delta	87.82%	97.79%
CHEMBL4302	P08183	P-glycoprotein 1	87.69%	92.98%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.04%	97.29%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.92%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.30%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.28%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.88%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	85.81%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.59%	96.47%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.57%	92.88%
CHEMBL226	P30542	Adenosine A1 receptor	85.25%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.67%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.60%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.19%	98.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.57%	96.37%
CHEMBL237	P41145	Kappa opioid receptor	82.72%	98.10%
CHEMBL325	Q13547	Histone deacetylase 1	82.43%	95.92%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.41%	96.38%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.94%	96.33%
CHEMBL5028	O14672	ADAM10	81.78%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.70%	97.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.65%	96.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.54%	90.08%
CHEMBL5255	O00206	Toll-like receptor 4	81.39%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.15%	99.23%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.73%	80.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.71%	95.83%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162923657
• LOTUS: LTS0211534
• wikiData: Q105347559