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

Details

• Internal ID: 5c59e1b5-969b-426f-8ee2-b04d7533cee3
• 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-[[(4S,5S,8R,9R,13S,16S)-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)OC4)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2C=CC5([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/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,34-,35+,36?,37?/m1/s1
• InChI Key: MQGABSJZVJOSCX-AAAOEVIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₈
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.42881887 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 5.10

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	99.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.70%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.25%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.72%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.10%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	92.06%	97.47%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.89%	91.03%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.53%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.37%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.20%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.20%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.40%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.06%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.44%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.10%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.79%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.60%	93.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.59%	92.88%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.43%	97.53%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.12%	98.75%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	83.65%	97.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.40%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.36%	97.36%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.18%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.89%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.79%	91.07%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163193464
• LOTUS: LTS0224793
• wikiData: Q105169980