[4,5-Diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: ec522a8d-75d1-42c1-ab17-a199ceb6564e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC19C(C(C(=C)CO9)OC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC19C(C(C(=C)CO9)OC1C(C(C(C(O1)CO)O)O)O)O
• InChI: InChI=1S/C55H82O26/c1-20-17-71-55(48(68)42(20)78-50-41(67)39(65)38(64)34(16-56)76-50)21(2)36-33(81-55)15-30-28-10-9-26-13-27(60)14-35(54(26,8)29(28)11-12-53(30,36)7)77-51-46(44(32(62)19-70-51)79-49-40(66)37(63)31(61)18-69-49)80-52-47(75-25(6)59)45(74-24(5)58)43(22(3)72-52)73-23(4)57/h9,21-22,27-52,56,60-68H,1,10-19H2,2-8H3
• InChI Key: YKUCPUKCKQHUMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₂O₂₆
• Molecular Weight: 1159.20 g/mol
• Exact Mass: 1158.50943272 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -2.00

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	98.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.61%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.06%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.36%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.23%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.97%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	90.81%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.79%	94.45%
CHEMBL204	P00734	Thrombin	90.35%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.43%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.90%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.51%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.79%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.79%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.20%	91.24%
CHEMBL5028	O14672	ADAM10	82.45%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	82.23%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.08%	95.56%
CHEMBL1871	P10275	Androgen Receptor	80.62%	96.43%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 162852192
• LOTUS: LTS0272886
• wikiData: Q105344167