2-(Hydroxymethyl)-6-[[5,9,17,17-tetramethyl-8-[6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-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: 83af6b93-b20d-4259-9c16-43b96f712237
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[[5,9,17,17-tetramethyl-8-[6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-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)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC45C3C=CC6(C4CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC5)C)C
• SMILES (Isomeric): CC(CC=CC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC45C3C=CC6(C4CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC5)C)C
• InChI: InChI=1S/C42H68O13/c1-22(9-8-14-37(2,3)55-36-34(50)32(48)30(46)25(20-44)53-36)23-12-15-40(7)26-13-16-42-27(41(26,21-51-42)18-17-39(23,40)6)10-11-28(38(42,4)5)54-35-33(49)31(47)29(45)24(19-43)52-35/h8,13-14,16,22-36,43-50H,9-12,15,17-21H2,1-7H3
• InChI Key: IZECUWXXDNFCRQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₃
• Molecular Weight: 781.00 g/mol
• Exact Mass: 780.46599222 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 3.00

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	98.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.55%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.40%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.92%	97.47%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.29%	91.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.01%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.44%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.05%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.74%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.65%	93.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.43%	92.86%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.42%	97.28%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.33%	96.61%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.29%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.24%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.71%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.70%	97.14%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	85.65%	97.88%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.33%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.94%	92.88%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.32%	96.21%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.76%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.73%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.60%	89.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.51%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.38%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.13%	96.47%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 85286833
• LOTUS: LTS0160842
• wikiData: Q105123148