3-(4-Hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-(6-hydroxy-5-methylhex-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol

Details

• Internal ID: 114c8e51-23fa-4761-b65e-ddb3e3059514
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-(6-hydroxy-5-methylhex-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
• InChI: InChI=1S/C33H56O10/c1-17(15-34)7-8-18(2)19-13-20(35)29-31(19,3)12-10-24-32(4)11-9-22(26(37)25(32)21(36)14-33(24,29)39)43-30-28(41-6)27(38)23(40-5)16-42-30/h7-8,17-30,34-39H,9-16H2,1-6H3
• InChI Key: YANQSNWNZIFFHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₆O₁₀
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.38734798 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7193	71.93%
Caco-2	-	0.8450	84.50%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5591	55.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8292	82.92%
OATP1B3 inhibitior	+	0.9102	91.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7777	77.77%
P-glycoprotein inhibitior	+	0.6729	67.29%
P-glycoprotein substrate	+	0.5732	57.32%
CYP3A4 substrate	+	0.7320	73.20%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8405	84.05%
CYP3A4 inhibition	-	0.9077	90.77%
CYP2C9 inhibition	-	0.8982	89.82%
CYP2C19 inhibition	-	0.8519	85.19%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	+	0.5537	55.37%
CYP inhibitory promiscuity	-	0.9136	91.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7100	71.00%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9345	93.45%
Skin irritation	-	0.6504	65.04%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7423	74.23%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6571	65.71%
skin sensitisation	-	0.9334	93.34%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9338	93.38%
Acute Oral Toxicity (c)	I	0.6053	60.53%
Estrogen receptor binding	+	0.7216	72.16%
Androgen receptor binding	+	0.6647	66.47%
Thyroid receptor binding	-	0.5616	56.16%
Glucocorticoid receptor binding	+	0.6397	63.97%
Aromatase binding	+	0.6443	64.43%
PPAR gamma	+	0.6156	61.56%
Honey bee toxicity	-	0.5998	59.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7475	74.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	98.88%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.47%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.13%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.67%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.67%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.89%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	90.60%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.49%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.64%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.41%	92.88%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.15%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.49%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	87.21%	92.98%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.21%	97.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.15%	95.36%
CHEMBL1871	P10275	Androgen Receptor	86.71%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.44%	97.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.21%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.17%	91.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.90%	92.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.60%	96.21%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.48%	92.50%
CHEMBL233	P35372	Mu opioid receptor	84.45%	97.93%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	84.27%	88.81%
CHEMBL237	P41145	Kappa opioid receptor	83.73%	98.10%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.60%	99.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.55%	95.83%
CHEMBL3820	P35557	Hexokinase type IV	82.27%	91.96%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.19%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.15%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.40%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.40%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.35%	89.05%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.28%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.56%	96.47%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.08%	98.57%
CHEMBL1937	Q92769	Histone deacetylase 2	80.08%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73838013
• LOTUS: LTS0113654
• wikiData: Q105345467