[5-Acetyloxy-4-hydroxy-6-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate

Details

• Internal ID: 35884492-84dc-4033-84d2-afe7fdcf58b6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [5-acetyloxy-4-hydroxy-6-[[16-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1COC(C(C1O)OC(=O)C)OC2CCC3(C(C2(C)C)C(CC4C3(CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)C)OC7C(C(C(CO7)O)O)O)C
• SMILES (Isomeric): CC(=O)OC1COC(C(C1O)OC(=O)C)OC2CCC3(C(C2(C)C)C(CC4C3(CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)C)OC7C(C(C(CO7)O)O)O)C
• InChI: InChI=1S/C45H74O15/c1-22(46)56-27-21-55-38(34(32(27)51)57-23(2)47)59-29-12-14-42(8)36(39(29,3)4)26(58-37-33(52)31(50)25(49)20-54-37)18-28-41(42,7)16-17-43(9)35(24(48)19-44(28,43)10)45(11)15-13-30(60-45)40(5,6)53/h24-38,48-53H,12-21H2,1-11H3
• InChI Key: ZZBMDTNGBMRRFC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₅
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.50277165 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 3.20

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
CHEMBL1914	P06276	Butyrylcholinesterase	98.92%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.88%	96.77%
CHEMBL259	P32245	Melanocortin receptor 4	92.04%	95.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.51%	91.07%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.65%	85.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.24%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.13%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.98%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.60%	93.04%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.28%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.26%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.65%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.18%	92.62%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.17%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.78%	82.50%
CHEMBL1871	P10275	Androgen Receptor	82.53%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.91%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.56%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.04%	89.05%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.02%	95.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.92%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.47%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.47%	97.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.14%	100.00%

Plants that contains it

• Astragalus sieversianus

Cross-Links

• PubChem: 162983418
• LOTUS: LTS0019381
• wikiData: Q105386655