2-[2-[4,5-Dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 49c5198a-100e-4621-845d-820b6f6836c1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C46H72O19/c1-18(2)13-25-39(56)60-26-15-24-22-8-7-20-14-21(9-11-44(20,4)23(22)10-12-46(24)38(26)45(25,5)65-43(46)57-6)59-41-36(33(53)30(50)27(16-47)61-41)64-42-37(34(54)31(51)28(17-48)62-42)63-40-35(55)32(52)29(49)19(3)58-40/h7,13,19,21-43,47-56H,8-12,14-17H2,1-6H3
• InChI Key: PNUNKZGUVIXIDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₂O₁₉
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.46678006 g/mol
• Topological Polar Surface Area (TPSA): 285.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.92
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7482	74.82%
Caco-2	-	0.8825	88.25%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8016	80.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8595	85.95%
OATP1B3 inhibitior	+	0.8565	85.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8614	86.14%
P-glycoprotein inhibitior	+	0.7315	73.15%
P-glycoprotein substrate	+	0.6609	66.09%
CYP3A4 substrate	+	0.7400	74.00%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8297	82.97%
CYP3A4 inhibition	-	0.9447	94.47%
CYP2C9 inhibition	-	0.8627	86.27%
CYP2C19 inhibition	-	0.8796	87.96%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.8855	88.55%
CYP2C8 inhibition	+	0.7854	78.54%
CYP inhibitory promiscuity	-	0.8840	88.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5259	52.59%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9091	90.91%
Skin irritation	-	0.6515	65.15%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8393	83.93%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8841	88.41%
skin sensitisation	-	0.8956	89.56%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8328	83.28%
Acute Oral Toxicity (c)	III	0.5592	55.92%
Estrogen receptor binding	+	0.8406	84.06%
Androgen receptor binding	+	0.7502	75.02%
Thyroid receptor binding	-	0.4933	49.33%
Glucocorticoid receptor binding	+	0.6555	65.55%
Aromatase binding	+	0.6556	65.56%
PPAR gamma	+	0.7666	76.66%
Honey bee toxicity	-	0.5000	50.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9226	92.26%

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	98.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.80%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.81%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.76%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.07%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.18%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.97%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.71%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.67%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.11%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.96%	94.00%
CHEMBL5028	O14672	ADAM10	80.65%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.65%	92.94%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.35%	98.99%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 85099075
• LOTUS: LTS0272863
• wikiData: Q105212213