Ardisiamamilloside C

Details

• Internal ID: 9038a36d-330d-4220-848d-4565b1055871
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)CO)CO)O)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8C[C@@](CC9)(C)CO)CO)O)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52(24,51)7/h8,23,25-47,54-67H,9-22H2,1-7H3/t23-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,49+,50+,51-,52-,53-/m1/s1
• InChI Key: FUEJSDQPLRTIHO-OGGAYLCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₈O₂₂
• Molecular Weight: 1077.30 g/mol
• Exact Mass: 1076.57672443 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: -0.40

Synonyms

• (-)-Ardisiamamilloside C

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	97.05%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.94%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	92.72%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.61%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.72%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.77%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.78%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.44%	94.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.53%	94.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.22%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.09%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.31%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.31%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.60%	89.67%
CHEMBL1937	Q92769	Histone deacetylase 2	81.15%	94.75%
CHEMBL5028	O14672	ADAM10	80.89%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.10%	89.44%

Plants that contains it

• Ardisia japonica
• Ardisia mamillata

Cross-Links

• PubChem: 162852295
• LOTUS: LTS0120311
• wikiData: Q105001636