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

Details

• Internal ID: a5c4ac0d-ec26-44d4-b47d-fa8afd349271
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CC(C5(C4CCC3(C2C(C)C(CCC(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CC(C5(C4CCC3(C2C(C)C(CCC(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O
• InChI: InChI=1S/C45H76O17/c1-18(2)8-11-27(48)19(3)31-28(59-41-38(55)35(52)32(49)20(4)57-41)16-26-24-10-9-22-14-23(47)15-30(45(22,7)25(24)12-13-44(26,31)6)61-43-40(37(54)34(51)29(17-46)60-43)62-42-39(56)36(53)33(50)21(5)58-42/h9,18-21,23-43,46-56H,8,10-17H2,1-7H3
• InChI Key: DQTJHUAYAXNSLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₆O₁₇
• Molecular Weight: 889.10 g/mol
• Exact Mass: 888.50825095 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 0.90

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
CHEMBL226	P30542	Adenosine A1 receptor	99.02%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.44%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.25%	95.89%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.31%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.01%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.80%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.28%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.23%	93.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.13%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.56%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.18%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	86.75%	94.50%
CHEMBL221	P23219	Cyclooxygenase-1	86.28%	90.17%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.47%	97.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.30%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	85.04%	94.73%
CHEMBL237	P41145	Kappa opioid receptor	84.87%	98.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.20%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.33%	96.31%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.90%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.64%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.06%	97.79%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.75%	89.67%

Plants that contains it

• Beaucarnea recurvata

Cross-Links

• PubChem: 85118482
• LOTUS: LTS0039023
• wikiData: Q104987137