17-[3-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: 10e63ca3-c3e4-48d5-94f5-0cdf83e6484e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 17-[3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• InChI: InChI=1S/C38H64O13/c1-17(2)6-9-28(49-36-34(30(44)27(43)16-48-36)51-35-33(47)32(46)31(45)29(15-39)50-35)18(3)20-7-8-21-19-12-24(40)23-13-25(41)26(42)14-38(23,5)22(19)10-11-37(20,21)4/h17-23,25-36,39,41-47H,6-16H2,1-5H3
• InChI Key: CVFOCYVQSJZYEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₁₃
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.43469209 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5878	58.78%
Caco-2	-	0.8814	88.14%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7552	75.52%
OATP2B1 inhibitior	-	0.7233	72.33%
OATP1B1 inhibitior	+	0.8305	83.05%
OATP1B3 inhibitior	+	0.8702	87.02%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6777	67.77%
P-glycoprotein inhibitior	+	0.6814	68.14%
P-glycoprotein substrate	+	0.5492	54.92%
CYP3A4 substrate	+	0.7501	75.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8533	85.33%
CYP3A4 inhibition	-	0.9394	93.94%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.9060	90.60%
CYP2D6 inhibition	-	0.9604	96.04%
CYP1A2 inhibition	-	0.9213	92.13%
CYP2C8 inhibition	+	0.5089	50.89%
CYP inhibitory promiscuity	-	0.9775	97.75%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6894	68.94%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9251	92.51%
Skin irritation	-	0.6714	67.14%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.6618	66.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.7518	75.18%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6783	67.83%
skin sensitisation	-	0.9351	93.51%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.9275	92.75%
Acute Oral Toxicity (c)	I	0.5589	55.89%
Estrogen receptor binding	+	0.7414	74.14%
Androgen receptor binding	+	0.7498	74.98%
Thyroid receptor binding	-	0.6272	62.72%
Glucocorticoid receptor binding	-	0.4660	46.60%
Aromatase binding	+	0.6205	62.05%
PPAR gamma	+	0.6045	60.45%
Honey bee toxicity	-	0.6171	61.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8367	83.67%

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	99.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.91%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	97.77%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.79%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.08%	95.58%
CHEMBL237	P41145	Kappa opioid receptor	93.04%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.12%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	89.17%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.42%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.99%	96.77%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.87%	85.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.20%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.06%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	84.60%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.48%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.80%	98.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.63%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.53%	96.43%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.35%	95.36%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.11%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.77%	93.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.74%	94.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.09%	93.04%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.07%	92.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.86%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	81.83%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.61%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.07%	92.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.65%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.50%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.29%	97.33%

Plants that contains it

• Lepisorus ussuriensis

Cross-Links

• PubChem: 85175221
• LOTUS: LTS0176942
• wikiData: Q104970721