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

Details

• Internal ID: e1877aea-f9cd-4fed-9ada-f17c42ef49ca
• 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-[(2S,3S,4S)-3,4-dihydroxy-6-methylhept-5-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(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)C(C(C=C(C)C)O)O
• SMILES (Isomeric): C[C@@H]([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)[C@@H]([C@H](C=C(C)C)O)O
• InChI: InChI=1S/C42H70O13/c1-20(2)17-25(44)30(45)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/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3/t21-,22+,24+,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,40-,41+,42-/m0/s1
• InChI Key: MIVTTWSEHJAYFE-LNQZEPDMSA-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: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.83%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.42%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.99%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.36%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.76%	95.89%
CHEMBL4208	P20618	Proteasome component C5	86.73%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.30%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.00%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.61%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.33%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.14%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.24%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.15%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.96%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.40%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.15%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.82%	96.61%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162856623
• LOTUS: LTS0232995
• wikiData: Q105165250