2-(hydroxymethyl)-6-[[7-methoxy-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: ed5fd025-e8d3-4f54-a1d4-5d0b82031ccb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[[7-methoxy-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)OC)C)C)C
• SMILES (Isomeric): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)OC)C)C)C
• InChI: InChI=1S/C38H64O8/c1-22(12-11-16-34(2,3)44-10)23-15-17-38(8)32-26(43-9)20-25-24(36(32,6)18-19-37(23,38)7)13-14-28(35(25,4)5)46-33-31(42)30(41)29(40)27(21-39)45-33/h11,16,20,22-24,26-33,39-42H,12-15,17-19,21H2,1-10H3
• InChI Key: YCUBHAWXGLKZIA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₈
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.46011900 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 5.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.42%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.94%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.14%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.09%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.58%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.33%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.94%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.50%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.23%	97.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.94%	97.14%
CHEMBL1977	P11473	Vitamin D receptor	84.49%	99.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.16%	100.00%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	83.62%	97.88%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.52%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.31%	91.03%
CHEMBL5028	O14672	ADAM10	81.02%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.57%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.19%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.18%	95.89%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 73241657
• LOTUS: LTS0267071
• wikiData: Q105346499