3-[4-Hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-17-[1-(5-hydroxy-4-methyloxolan-2-yl)-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

Details

• Internal ID: 0d44ea61-c91e-4e56-8670-c9c8f90d9644
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-17-[1-(5-hydroxy-4-methyloxolan-2-yl)-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• SMILES (Canonical): CC1CC(OC1O)C(=O)C(C)C2C(=O)CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
• SMILES (Isomeric): CC1CC(OC1O)C(=O)C(C)C2C(=O)CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
• InChI: InChI=1S/C45H70O18/c1-17-13-27(60-40(17)56)30(48)18(2)29-26(47)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,29)6)59-43-39(63-42-36(54)34(52)32(50)20(4)58-42)37(55)38(28(16-46)61-43)62-41-35(53)33(51)31(49)19(3)57-41/h7,17-20,22-25,27-29,31-43,46,49-56H,8-16H2,1-6H3
• InChI Key: YQEUQSJBTRPIAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₀O₁₈
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.45621538 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -0.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.62%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.62%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.75%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.52%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.51%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.53%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.90%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	85.78%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.42%	89.05%
CHEMBL1937	Q92769	Histone deacetylase 2	83.58%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.47%	93.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.99%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.97%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	81.75%	98.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.02%	90.08%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.53%	96.77%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.52%	93.04%
CHEMBL5028	O14672	ADAM10	80.47%	97.50%

Plants that contains it

• Solanum anguivi

Cross-Links

• PubChem: 162988442
• LOTUS: LTS0259998
• wikiData: Q105215668