(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-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

Details

• Internal ID: 067a3c43-7e74-4179-b87b-87c359580885
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-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)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)O)[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)OC4)C)C
• InChI: InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,33-,34+,35+,36+/m1/s1
• InChI Key: KJEYALWPYVKAPR-UFJORDTKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₈
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.41316880 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 4.60

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	98.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.58%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.01%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.64%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.29%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	91.92%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.02%	97.47%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.09%	91.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.40%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.27%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.54%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.41%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.07%	96.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.35%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.49%	91.24%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.46%	89.05%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.21%	97.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.08%	89.50%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	83.83%	97.88%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.82%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.61%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.41%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	83.35%	97.79%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.29%	96.21%
CHEMBL1977	P11473	Vitamin D receptor	83.20%	99.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.06%	92.62%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.76%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.63%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.63%	96.47%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 159150373
• LOTUS: LTS0239403
• wikiData: Q105141818