8-(6-Methoxy-6-methylhept-4-en-2-yl)-5,9,17,17-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one

Details

• Internal ID: 7c30c319-8984-4360-8258-8863b44fcdd6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 8-(6-methoxy-6-methylhept-4-en-2-yl)-5,9,17,17-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one
• 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)OC4=O)C)C
• SMILES (Isomeric): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4=O)C)C
• InChI: InChI=1S/C37H58O9/c1-21(10-9-15-32(2,3)43-8)22-13-16-35(7)24-14-17-37-25(36(24,31(42)46-37)19-18-34(22,35)6)11-12-26(33(37,4)5)45-30-29(41)28(40)27(39)23(20-38)44-30/h9,14-15,17,21-30,38-41H,10-13,16,18-20H2,1-8H3
• InChI Key: GSYDZFQSEKECLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₉
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.40808342 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 4.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.55%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.27%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.01%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.72%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.80%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.64%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.76%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.34%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.32%	91.07%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.97%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.85%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.66%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.53%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.37%	92.62%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.54%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.52%	91.24%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.85%	100.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 75149342
• LOTUS: LTS0182004
• wikiData: Q105018234