2-[2-[3',16-Dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 3cf7b46e-1cb5-4149-8949-af56e4e6a686
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)OC19C(C(C(=C)CO9)OC1C(C(C(CO1)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)OC19C(C(C(=C)CO9)OC1C(C(C(CO1)O)O)O)O
• InChI: InChI=1S/C49H76O22/c1-17-14-64-49(42(61)39(17)68-43-36(58)33(55)26(51)15-62-43)18(2)30-28(71-49)13-25-23-8-7-21-11-22(50)12-29(48(21,6)24(23)9-10-47(25,30)5)67-46-41(70-44-37(59)34(56)27(52)16-63-44)40(32(54)20(4)66-46)69-45-38(60)35(57)31(53)19(3)65-45/h7,18-20,22-46,50-61H,1,8-16H2,2-6H3
• InChI Key: WBBFDXFFYOWQNF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆O₂₂
• Molecular Weight: 1017.10 g/mol
• Exact Mass: 1016.48282405 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -3.30

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	98.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.66%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.88%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.02%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.65%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.71%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.26%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.20%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.17%	90.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.83%	92.88%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.32%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.29%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.27%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.22%	92.94%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.14%	97.53%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.04%	97.28%

Plants that contains it

• Dracaena fragrans

Cross-Links

• PubChem: 56673056
• LOTUS: LTS0097907
• wikiData: Q105300609