[4,5-Diacetyloxy-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: 756920f3-cc6d-40ee-9554-b236975dcac6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [4,5-diacetyloxy-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(C1OC(=O)C)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(C1OC(=O)C)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/C47H76O16/c1-23(48)58-29-22-57-40(36(60-25(3)50)35(29)59-24(2)49)62-31-13-15-44(9)38(41(31,4)5)28(61-39-34(54)33(53)27(52)21-56-39)19-30-43(44,8)17-18-45(10)37(26(51)20-46(30,45)11)47(12)16-14-32(63-47)42(6,7)55/h26-40,51-55H,13-22H2,1-12H3
• InChI Key: PJNDPHXKJZUYGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₆
• Molecular Weight: 897.10 g/mol
• Exact Mass: 896.51333633 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: 3.80

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	99.28%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.89%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.49%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	92.10%	95.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.29%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.42%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.08%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	88.50%	91.19%
CHEMBL204	P00734	Thrombin	88.34%	96.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.57%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.29%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.19%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.15%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.09%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.03%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.71%	92.94%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.49%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.01%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.03%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.96%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.97%	85.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.42%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.22%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.70%	91.24%
CHEMBL2581	P07339	Cathepsin D	80.85%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.84%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.81%	95.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.47%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.12%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.11%	92.88%

Plants that contains it

• Astragalus sieversianus

Cross-Links

• PubChem: 162950882
• LOTUS: LTS0100259
• wikiData: Q105210055