[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-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4,5-trimethoxybenzoate

Details

• Internal ID: f8343f13-ec3f-4c73-8fb0-b4f0556448b9
• 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-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4,5-trimethoxybenzoate
• InChI: InChI=1S/C55H82O22/c1-25(2)10-13-34(59)26(3)55(66)40(21-33-31-12-11-29-20-30(58)14-16-53(29,5)32(31)15-17-54(33,55)6)75-52-48(72-27(4)57)45(35(60)23-70-52)77-51-47(76-49(65)28-18-36(67-7)46(69-9)37(19-28)68-8)42(62)39(24-71-51)74-50-44(64)43(63)41(61)38(22-56)73-50/h11,18-19,25-26,30-33,35,38-45,47-48,50-52,56,58,60-64,66H,10,12-17,20-24H2,1-9H3
• InChI Key: YUJSAXKLULOKFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₂O₂₂
• Molecular Weight: 1095.20 g/mol
• Exact Mass: 1094.52977424 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 22
• H-Bond Donor: 8
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8937	89.37%
Caco-2	-	0.8683	86.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7777	77.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8077	80.77%
OATP1B3 inhibitior	+	0.8332	83.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9592	95.92%
P-glycoprotein inhibitior	+	0.7489	74.89%
P-glycoprotein substrate	+	0.7819	78.19%
CYP3A4 substrate	+	0.7631	76.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.7864	78.64%
CYP2C9 inhibition	-	0.8020	80.20%
CYP2C19 inhibition	-	0.8263	82.63%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	-	0.7495	74.95%
CYP2C8 inhibition	+	0.8343	83.43%
CYP inhibitory promiscuity	-	0.9326	93.26%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5968	59.68%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9009	90.09%
Skin irritation	-	0.6897	68.97%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7676	76.76%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8884	88.84%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9143	91.43%
Acute Oral Toxicity (c)	I	0.3830	38.30%
Estrogen receptor binding	+	0.8091	80.91%
Androgen receptor binding	+	0.7566	75.66%
Thyroid receptor binding	+	0.6126	61.26%
Glucocorticoid receptor binding	+	0.7924	79.24%
Aromatase binding	+	0.6144	61.44%
PPAR gamma	+	0.8351	83.51%
Honey bee toxicity	-	0.5876	58.76%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9835	98.35%

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	99.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.75%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.13%	99.17%
CHEMBL4302	P08183	P-glycoprotein 1	94.81%	92.98%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.69%	95.89%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.45%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.99%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.19%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.60%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.53%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	90.47%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.28%	95.17%
CHEMBL4581	P52732	Kinesin-like protein 1	89.24%	93.18%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.21%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	88.19%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.11%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	87.04%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.88%	91.07%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.53%	89.05%
CHEMBL4208	P20618	Proteasome component C5	86.29%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.03%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.82%	93.56%
CHEMBL1871	P10275	Androgen Receptor	85.57%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.93%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.83%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.63%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.30%	89.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.89%	96.90%
CHEMBL5028	O14672	ADAM10	82.19%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.16%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.15%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.01%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.66%	82.50%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 85092206
• LOTUS: LTS0116336
• wikiData: Q105363058