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

Details

• Internal ID: ee0d2831-734a-483d-9dcf-28996ba7f511
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (6S)-6-[(3S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
• SMILES (Canonical): CC(CCC(=O)C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C
• SMILES (Isomeric): C[C@@H](CCC(=O)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CCC3(C2(CC(C4(C3CC=C5C4CC[C@@H](C5(C)C)O[C@H]6[C@@H](C([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C
• InChI: InChI=1S/C42H70O14/c1-20(9-13-27(45)39(4,5)56-37-35(52)33(50)31(48)25(19-44)54-37)21-15-16-40(6)26-12-10-22-23(42(26,8)28(46)17-41(21,40)7)11-14-29(38(22,2)3)55-36-34(51)32(49)30(47)24(18-43)53-36/h10,20-21,23-26,28-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21+,23?,24+,25+,26?,28?,29-,30+,31+,32?,33-,34+,35+,36-,37-,40?,41?,42?/m0/s1
• InChI Key: XULFFTKMQGTBGY-WDKYUKFMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₄
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.47655690 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 2.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.83%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.49%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.08%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.58%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.07%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.15%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.64%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.30%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.75%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.76%	95.89%
CHEMBL5028	O14672	ADAM10	83.65%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.23%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.86%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.85%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.81%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.72%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.27%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.51%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101921695
• LOTUS: LTS0197475
• wikiData: Q105342389