(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: b0729a4e-0182-445b-9b50-fc312aadf9d5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C
• SMILES (Isomeric): C[C@H](C[C@H](C=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@@]4([C@H]3[C@H](C=C5[C@H]4CC[C@@H](C5(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C
• InChI: InChI=1S/C42H70O13/c1-20(2)15-22(52-37-34(50)32(48)30(46)27(18-43)54-37)16-21(3)23-11-12-42(8)36-26(53-38-35(51)33(49)31(47)28(19-44)55-38)17-25-24(9-10-29(45)39(25,4)5)40(36,6)13-14-41(23,42)7/h15,17,21-24,26-38,43-51H,9-14,16,18-19H2,1-8H3/t21-,22+,23-,24-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,40+,41-,42+/m1/s1
• InChI Key: BKQQMZXYSOYWBZ-WAPSAMACSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₃
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.48164228 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 3.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.98%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.61%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.27%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.64%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	86.94%	99.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.64%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.46%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.15%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.06%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.89%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.97%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.52%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.51%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.50%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	83.26%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.54%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.58%	100.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162983220
• LOTUS: LTS0085399
• wikiData: Q104937732