[(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2R,4S,6S,7R,8R,9S,10S,13S,14R,17R)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 4-methoxybenzoate

Details

• Internal ID: 8956789d-89c2-47b6-af16-ad3d2955a7c7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2R,4S,6S,7R,8R,9S,10S,13S,14R,17R)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 4-methoxybenzoate
• InChI: InChI=1S/C47H68O15/c1-22(2)17-30-23(3)35-33(59-43(30)55)19-32-29-12-9-26-18-28(13-15-46(26,5)31(29)14-16-47(32,35)21-49)58-45-41(38(52)37(51)34(20-48)60-45)62-44-39(53)40(36(50)24(4)57-44)61-42(54)25-7-10-27(56-6)11-8-25/h7-11,17,23-24,28-41,43-45,48-53,55H,12-16,18-21H2,1-6H3/t23-,24-,28+,29-,30-,31-,32+,33-,34-,35+,36-,37-,38+,39-,40+,41-,43-,44+,45-,46-,47-/m0/s1
• InChI Key: GDTVVMIGIWCPLW-IGKSQSDDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₈O₁₅
• Molecular Weight: 873.00 g/mol
• Exact Mass: 872.45582146 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8642	86.42%
Caco-2	-	0.8754	87.54%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8337	83.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8357	83.57%
OATP1B3 inhibitior	-	0.2592	25.92%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8859	88.59%
P-glycoprotein inhibitior	+	0.7405	74.05%
P-glycoprotein substrate	+	0.7185	71.85%
CYP3A4 substrate	+	0.7568	75.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.9095	90.95%
CYP2C9 inhibition	-	0.8203	82.03%
CYP2C19 inhibition	-	0.7936	79.36%
CYP2D6 inhibition	-	0.9078	90.78%
CYP1A2 inhibition	-	0.7952	79.52%
CYP2C8 inhibition	+	0.8282	82.82%
CYP inhibitory promiscuity	-	0.8663	86.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5987	59.87%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.6958	69.58%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7839	78.39%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6341	63.41%
skin sensitisation	-	0.8907	89.07%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7548	75.48%
Acute Oral Toxicity (c)	III	0.4375	43.75%
Estrogen receptor binding	+	0.8113	81.13%
Androgen receptor binding	+	0.7436	74.36%
Thyroid receptor binding	+	0.5165	51.65%
Glucocorticoid receptor binding	+	0.6950	69.50%
Aromatase binding	+	0.5653	56.53%
PPAR gamma	+	0.7913	79.13%
Honey bee toxicity	-	0.5921	59.21%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9805	98.05%

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	98.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.69%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.36%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.23%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.86%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.36%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.19%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.25%	89.00%
CHEMBL4208	P20618	Proteasome component C5	90.17%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.05%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	88.97%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.54%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.12%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.95%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.90%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.66%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.11%	92.50%
CHEMBL2581	P07339	Cathepsin D	84.38%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.43%	90.24%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.24%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.14%	92.94%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.87%	85.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.67%	94.97%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 163188146
• LOTUS: LTS0190677
• wikiData: Q105006953