Goyaglycoside C

Details

• Internal ID: b5b5c535-4c2b-498d-8180-ebd30baba497
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4OC)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC4OC)C)C
• InChI: InChI=1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32?,35-,36+,37+,38-/m1/s1
• InChI Key: JYKQEJLWLRMCRC-KXCQKKMCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₉
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.43938355 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.10

Synonyms

• CHEMBL400775
• CHEBI:180735
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol

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	98.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.28%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.93%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.55%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	92.48%	97.88%
CHEMBL2996	Q05655	Protein kinase C delta	91.22%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.14%	94.45%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.60%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.36%	91.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.12%	91.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.11%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.79%	92.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.06%	92.88%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.94%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.65%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.64%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.90%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.23%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.02%	97.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.78%	98.05%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.69%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.43%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.23%	95.50%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.11%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.54%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.27%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.02%	97.36%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 44445563
• LOTUS: LTS0272718
• wikiData: Q105137076