(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7R,8R,9S,10S,13R,14S,17R)-17-[(2S,3S,4R)-3-hydroxy-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-7-methoxy-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: d3e215c7-dbbb-4289-9be8-4f2e51635e4d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7R,8R,9S,10S,13R,14S,17R)-17-[(2S,3S,4R)-3-hydroxy-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-7-methoxy-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(C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)OC)C)C)C)C(C(C=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@@H](C=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)CO)O)O)O)OC)C)C)C)[C@@H]([C@@H](C=C(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C43H72O14/c1-20(2)16-25(54-38-35(51)33(49)31(47)27(18-44)55-38)30(46)21(3)22-12-13-43(8)37-26(53-9)17-24-23(41(37,6)14-15-42(22,43)7)10-11-29(40(24,4)5)57-39-36(52)34(50)32(48)28(19-45)56-39/h16-17,21-23,25-39,44-52H,10-15,18-19H2,1-9H3/t21-,22+,23+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,41-,42+,43-/m0/s1
• InChI Key: NFGQKKGYMKRYEF-XSBOJVAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₂O₁₄
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.49220697 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 3.20

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	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.59%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.47%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.20%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.16%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.36%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.12%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.71%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.26%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.13%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.53%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.31%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.23%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163040072
• LOTUS: LTS0259333
• wikiData: Q105178467