[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-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate

Details

• Internal ID: 25e3e7e7-1ee9-4448-bb3b-6469675e5398
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [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-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate
• SMILES (Canonical): CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)O)OC(=O)C)O
• SMILES (Isomeric): CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)O)OC(=O)C)O
• InChI: InChI=1S/C39H62O13/c1-19(2)7-10-27(42)20(3)39(47)30(16-26-24-9-8-22-15-23(41)11-13-37(22,5)25(24)12-14-38(26,39)6)51-36-34(50-21(4)40)33(29(44)18-49-36)52-35-32(46)31(45)28(43)17-48-35/h8,19-20,23-26,28-36,41,43-47H,7,9-18H2,1-6H3
• InChI Key: TYVXGSWWXXDXOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₃
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.41904203 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 2.10

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	99.40%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.18%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.60%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	91.52%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.51%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.20%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.30%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.67%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.49%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.07%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.86%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.50%	89.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.94%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.11%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	82.55%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.47%	91.24%
CHEMBL5028	O14672	ADAM10	82.06%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.72%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.30%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.68%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.62%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.56%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.34%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.31%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.14%	95.89%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 72784111
• LOTUS: LTS0107134
• wikiData: Q105267769