(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8R,9R,10S,13R,14S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 296e6d55-658e-4d8a-ba6f-aea1616cb343
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8R,9R,10S,13R,14S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C(C(CC(C)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)O)O
• SMILES (Isomeric): C[C@H](C[C@H]([C@H](C(C)C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C
• InChI: InChI=1S/C42H72O13/c1-20(2)30(45)25(44)17-21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,20-22,24-38,43-51H,10-19H2,1-8H3/t21-,22-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,40+,41-,42+/m1/s1
• InChI Key: XEPVYIIFXYDMBX-HZPUTNOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₃
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.49729235 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 3.40

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	98.33%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.43%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.16%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.64%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.34%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.83%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.61%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.02%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.23%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.15%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.94%	93.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.59%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.23%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.72%	98.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.61%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	81.59%	99.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.44%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.10%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.43%	95.89%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163052467
• LOTUS: LTS0131788
• wikiData: Q105326522