[2-[3-Acetyloxy-2-[[3,17-dihydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate

Details

• Internal ID: 55f39fb3-c904-4eec-bef8-003911c387e5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [2-[3-acetyloxy-2-[[3,17-dihydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
• InChI: InChI=1S/C48H70O16/c1-24(2)9-13-33(51)25(3)48(56)38(21-32-30-12-11-28-20-29(50)15-17-46(28,5)31(30)16-18-47(32,48)6)62-45-42(61-26(4)49)40(35(53)23-60-45)64-44-41(39(54)34(52)22-59-44)63-43(55)27-10-14-36(57-7)37(19-27)58-8/h10-11,14,19,24-25,29-32,34-35,38-42,44-45,50,52-54,56H,9,12-13,15-18,20-23H2,1-8H3
• InChI Key: KQJXNSWVFJLYMH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₀O₁₆
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.46638614 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 16
• H-Bond Donor: 5
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9505	95.05%
Caco-2	-	0.8721	87.21%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8508	85.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8428	84.28%
OATP1B3 inhibitior	+	0.8617	86.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9442	94.42%
P-glycoprotein inhibitior	+	0.7630	76.30%
P-glycoprotein substrate	+	0.8111	81.11%
CYP3A4 substrate	+	0.7612	76.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8743	87.43%
CYP3A4 inhibition	-	0.7764	77.64%
CYP2C9 inhibition	-	0.7622	76.22%
CYP2C19 inhibition	-	0.7779	77.79%
CYP2D6 inhibition	-	0.9155	91.55%
CYP1A2 inhibition	-	0.6261	62.61%
CYP2C8 inhibition	+	0.8366	83.66%
CYP inhibitory promiscuity	-	0.9353	93.53%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5554	55.54%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9072	90.72%
Skin irritation	-	0.6913	69.13%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7487	74.87%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	-	0.8742	87.42%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8994	89.94%
Acute Oral Toxicity (c)	I	0.4747	47.47%
Estrogen receptor binding	+	0.8309	83.09%
Androgen receptor binding	+	0.7592	75.92%
Thyroid receptor binding	+	0.5273	52.73%
Glucocorticoid receptor binding	+	0.7641	76.41%
Aromatase binding	+	0.6350	63.50%
PPAR gamma	+	0.8189	81.89%
Honey bee toxicity	-	0.6292	62.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5548	55.48%
Fish aquatic toxicity	+	0.9926	99.26%

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	99.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.05%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.95%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.30%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.68%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.27%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.80%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.63%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	91.59%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.37%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.94%	89.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.87%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.74%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.62%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.10%	91.07%
CHEMBL4208	P20618	Proteasome component C5	89.25%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.09%	90.71%
CHEMBL2535	P11166	Glucose transporter	87.90%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.88%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.48%	82.69%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.80%	95.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.69%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.66%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.50%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.79%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.52%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.14%	95.71%
CHEMBL4581	P52732	Kinesin-like protein 1	82.44%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.35%	94.00%
CHEMBL5028	O14672	ADAM10	82.33%	97.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.13%	93.99%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.58%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	80.57%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.09%	95.56%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 85043623
• LOTUS: LTS0205424
• wikiData: Q105144592