7,9,13-Trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,18-triol

Details

• Internal ID: 3a9d5437-0183-4f7a-9f3e-10c2ac1347de
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,18-triol
• InChI: InChI=1S/C39H66O16/c1-17(16-51-34-32(47)30(45)28(43)24(14-40)53-34)5-10-39(50)18(2)27-23(55-39)12-22-20-6-9-38(49)13-19(52-35-33(48)31(46)29(44)25(15-41)54-35)11-26(42)37(38,4)21(20)7-8-36(22,27)3/h17-35,40-50H,5-16H2,1-4H3
• InChI Key: OKNDZBRJKVCQTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆O₁₆
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.43508601 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -1.52
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5246	52.46%
Caco-2	-	0.8791	87.91%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8835	88.35%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7887	78.87%
P-glycoprotein inhibitior	+	0.7282	72.82%
P-glycoprotein substrate	+	0.5506	55.06%
CYP3A4 substrate	+	0.7451	74.51%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.8398	83.98%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	+	0.5472	54.72%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9120	91.20%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6852	68.52%
Human Ether-a-go-go-Related Gene inhibition	+	0.7516	75.16%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7634	76.34%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8301	83.01%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.7096	70.96%
Androgen receptor binding	+	0.7032	70.32%
Thyroid receptor binding	-	0.5963	59.63%
Glucocorticoid receptor binding	-	0.5076	50.76%
Aromatase binding	+	0.6448	64.48%
PPAR gamma	+	0.6854	68.54%
Honey bee toxicity	-	0.6522	65.22%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7523	75.23%

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	98.52%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	97.90%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	95.89%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.71%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	93.78%	97.64%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.48%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.43%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.27%	97.25%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	90.92%	92.38%
CHEMBL3837	P07711	Cathepsin L	90.54%	96.61%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.50%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.93%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.42%	96.21%
CHEMBL220	P22303	Acetylcholinesterase	88.20%	94.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.80%	95.36%
CHEMBL2996	Q05655	Protein kinase C delta	87.69%	97.79%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	87.13%	97.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.45%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.33%	91.03%
CHEMBL242	Q92731	Estrogen receptor beta	85.87%	98.35%
CHEMBL4581	P52732	Kinesin-like protein 1	85.22%	93.18%
CHEMBL4302	P08183	P-glycoprotein 1	85.07%	92.98%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.61%	95.50%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	83.47%	87.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.42%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.39%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	83.15%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.98%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.91%	96.47%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.77%	98.46%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.51%	96.31%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.10%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.69%	89.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.21%	92.32%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.96%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.51%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.04%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163059897
• LOTUS: LTS0248922
• wikiData: Q105193647