(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ac5ee030-4731-44cc-8bb1-81dca2fd94dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)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(C[C@@H]([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)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
• InChI: InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,45+,46+,47+,48-/m0/s1
• InChI Key: UOJAEODBOCLNBU-OIXYXQMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₉
• Molecular Weight: 963.20 g/mol
• Exact Mass: 962.54503038 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.99%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.23%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.40%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.09%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.36%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.64%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.54%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.20%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.63%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.58%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.02%	95.58%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.96%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.85%	95.38%
CHEMBL220	P22303	Acetylcholinesterase	83.00%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	82.60%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.98%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.88%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.80%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.44%	97.79%
CHEMBL2581	P07339	Cathepsin D	80.41%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	80.40%	99.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.20%	96.90%

Plants that contains it

• Panax vietnamensis

Cross-Links

• PubChem: 163043937
• LOTUS: LTS0250108
• wikiData: Q105033518