(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 03ef2a7b-2e57-4dee-af47-259540d0b818
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C41H68O13/c1-36(2)13-14-41(20-44)22(15-36)21-7-8-26-37(3)11-10-28(38(4,19-43)25(37)9-12-39(26,5)40(21,6)16-27(41)46)53-35-33(29(47)23(45)18-51-35)54-34-32(50)31(49)30(48)24(17-42)52-34/h7,22-35,42-50H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28-,29-,30+,31-,32+,33+,34-,35-,37-,38-,39+,40+,41+/m0/s1
• InChI Key: UUPUEDUABCUXQM-SLYFPBAESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₃
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.46599222 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.60

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	95.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.88%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.97%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.89%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	89.67%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.52%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.42%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.11%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.18%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.00%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.11%	97.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.02%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.48%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.47%	95.50%
CHEMBL5028	O14672	ADAM10	80.46%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.37%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.21%	86.33%

Plants that contains it

• Lysimachia heterogenea
• Punica granatum

Cross-Links

• PubChem: 163042564
• LOTUS: LTS0008291
• wikiData: Q105249575