15-(7-Hydroxy-6-methylheptan-2-yl)-2,16-dimethyl-5-(3,4,5-trihydroxyoxan-2-yl)oxy-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-9,11,13,14-tetrol

Details

• Internal ID: 99d2554d-3a38-4715-a110-73087e83f8e5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 15-(7-hydroxy-6-methylheptan-2-yl)-2,16-dimethyl-5-(3,4,5-trihydroxyoxan-2-yl)oxy-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-9,11,13,14-tetrol
• InChI: InChI=1S/C32H54O11/c1-15(13-33)6-5-7-16(2)21-23(37)24(38)26-29(21,3)10-9-19-30(4)11-8-18(42-28-25(39)22(36)17(34)14-41-28)27-32(30,43-27)20(35)12-31(19,26)40/h15-28,33-40H,5-14H2,1-4H3
• InChI Key: SOVMHZODGWLPJC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₁
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.36661253 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.06
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5589	55.89%
Caco-2	-	0.8541	85.41%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5123	51.23%
OATP2B1 inhibitior	-	0.5875	58.75%
OATP1B1 inhibitior	+	0.8894	88.94%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8017	80.17%
P-glycoprotein inhibitior	+	0.6072	60.72%
P-glycoprotein substrate	+	0.6358	63.58%
CYP3A4 substrate	+	0.7319	73.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8388	83.88%
CYP3A4 inhibition	-	0.9407	94.07%
CYP2C9 inhibition	-	0.8135	81.35%
CYP2C19 inhibition	-	0.8114	81.14%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.8797	87.97%
CYP2C8 inhibition	+	0.5782	57.82%
CYP inhibitory promiscuity	-	0.9723	97.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6911	69.11%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9274	92.74%
Skin irritation	-	0.6864	68.64%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.5815	58.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.7376	73.76%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6852	68.52%
skin sensitisation	-	0.9125	91.25%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7955	79.55%
Acute Oral Toxicity (c)	I	0.6698	66.98%
Estrogen receptor binding	+	0.6349	63.49%
Androgen receptor binding	+	0.7092	70.92%
Thyroid receptor binding	-	0.5701	57.01%
Glucocorticoid receptor binding	-	0.4815	48.15%
Aromatase binding	+	0.6932	69.32%
PPAR gamma	+	0.5977	59.77%
Honey bee toxicity	-	0.7686	76.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.7486	74.86%

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	96.58%	96.09%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	95.87%	97.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL4302	P08183	P-glycoprotein 1	93.72%	92.98%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.23%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.21%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.07%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.00%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	90.87%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	90.86%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.60%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	88.86%	92.78%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.71%	92.88%
CHEMBL206	P03372	Estrogen receptor alpha	87.97%	97.64%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.54%	97.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.11%	95.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.08%	95.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.24%	96.77%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.23%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.90%	92.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.67%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.21%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.90%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.85%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.39%	95.58%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.34%	97.86%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.99%	92.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.75%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.73%	92.62%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.80%	96.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.52%	91.07%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.71%	95.83%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.70%	95.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.69%	89.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.48%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74410577
• LOTUS: LTS0036572
• wikiData: Q105257231