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

Details

• Internal ID: f0aa537a-0e6c-4a8f-a17d-bee6ddbd2b73
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9S,10R,12R,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[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)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C
• InChI: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,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+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
• InChI Key: GZYPWOGIYAIIPV-URAYSSNNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₂O₂₃
• Molecular Weight: 1109.30 g/mol
• Exact Mass: 1108.60293918 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 0.30

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3038455	P54646	AMPK alpha2/beta1/gamma1	16.8 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.69%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.95%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.37%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.47%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.17%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.04%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.03%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.18%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.98%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.01%	96.61%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.03%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.42%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.23%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.22%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.10%	97.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.16%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.12%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.80%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.44%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.06%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.00%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.79%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.42%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.38%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	81.30%	95.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.04%	95.83%
CHEMBL5028	O14672	ADAM10	80.79%	97.50%
CHEMBL1977	P11473	Vitamin D receptor	80.64%	99.43%
CHEMBL5255	O00206	Toll-like receptor 4	80.47%	92.50%

Plants that contains it

• Panax vietnamensis

Cross-Links

• PubChem: 162928217
• LOTUS: LTS0175269
• wikiData: Q105024735