2-[2-[[17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 9fb5dbba-de59-4555-96c0-9782b744f34c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[2-[[17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)O
• SMILES (Isomeric): CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)O
• InChI: InChI=1S/C40H67NO11/c1-19-7-10-27(41(6)17-19)20(2)30-28(43)16-26-24-9-8-22-15-23(11-13-39(22,4)25(24)12-14-40(26,30)5)50-38-36(34(47)32(45)29(18-42)51-38)52-37-35(48)33(46)31(44)21(3)49-37/h8,19-21,23-38,42-48H,7,9-18H2,1-6H3
• InChI Key: AQVXATDVSVXGRW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₇NO₁₁
• Molecular Weight: 738.00 g/mol
• Exact Mass: 737.47141195 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.44%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL4072	P07858	Cathepsin B	96.34%	93.67%
CHEMBL226	P30542	Adenosine A1 receptor	96.05%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.39%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.16%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.45%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.93%	93.56%
CHEMBL1914	P06276	Butyrylcholinesterase	90.69%	95.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.64%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.48%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.35%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.71%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	88.68%	94.75%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.02%	98.46%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.60%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.44%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.15%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.46%	94.00%
CHEMBL202	P00374	Dihydrofolate reductase	85.34%	89.92%
CHEMBL333	P08253	Matrix metalloproteinase-2	84.41%	96.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.61%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.98%	97.36%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.79%	92.86%
CHEMBL233	P35372	Mu opioid receptor	82.62%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	82.42%	98.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.23%	90.08%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.75%	95.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.61%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	80.25%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.07%	95.56%

Plants that contains it

• Fritillaria thunbergii

Cross-Links

• PubChem: 73157126
• LOTUS: LTS0275186
• wikiData: Q104917118