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

Details

• Internal ID: 7e16fc78-1f7f-46ac-b12f-d1919f97a3d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
• InChI: InChI=1S/C48H82O17/c1-23(2)10-9-16-48(8,65-42-39(59)36(56)33(53)27(21-50)61-42)25-13-18-46(6)24(25)11-12-30-45(5)17-15-31(44(3,4)29(45)14-19-47(30,46)7)63-43-40(37(57)34(54)28(22-51)62-43)64-41-38(58)35(55)32(52)26(20-49)60-41/h10,24-43,49-59H,9,11-22H2,1-8H3/t24-,25+,26-,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1
• InChI Key: NJPDRQDELKMUTI-KRPLAIHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₇
• Molecular Weight: 931.20 g/mol
• Exact Mass: 930.55520114 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 3.80

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	96.85%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.16%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.36%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.13%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.93%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.64%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.17%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.31%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.06%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.86%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.58%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.75%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.54%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	83.84%	95.93%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.82%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.60%	91.24%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.58%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.21%	92.62%
CHEMBL2581	P07339	Cathepsin D	82.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.33%	99.17%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.00%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.81%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.58%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.49%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	81.41%	94.75%

Plants that contains it

• Panax vietnamensis

Cross-Links

• PubChem: 162934409
• LOTUS: LTS0142440
• wikiData: Q105180255