Acutanguloside F methyl ester

Details

• Internal ID: 4e7a15b3-fe79-4b8b-abc0-317c14a04796
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C58H90O22/c1-13-26(3)47(69)79-45-46(80-48(70)27(4)14-2)58(25-60)29(21-53(45,5)6)28-15-16-33-55(9)19-18-35(54(7,8)32(55)17-20-56(33,10)57(28,11)22-34(58)62)75-52-44(78-51-40(67)38(65)37(64)31(23-59)74-51)42(41(68)43(77-52)49(71)72-12)76-50-39(66)36(63)30(61)24-73-50/h13-15,29-46,50-52,59-68H,16-25H2,1-12H3/b26-13-,27-14-/t29-,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+,40+,41-,42-,43-,44+,45-,46-,50-,51-,52+,55-,56+,57+,58-/m0/s1
• InChI Key: HQRCIZLNVNAKMY-SJAHPVODSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₀O₂₂
• Molecular Weight: 1139.30 g/mol
• Exact Mass: 1138.59237449 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: 4.00

Synonyms

• (-)-Acutanguloside F methyl ester

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	99.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.03%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.80%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.65%	91.07%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.31%	89.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.10%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	87.47%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.87%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.56%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.73%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.59%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.32%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.22%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.78%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.85%	92.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.47%	91.65%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.12%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.89%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.72%	93.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.89%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.65%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.61%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	80.57%	94.73%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.34%	89.44%

Plants that contains it

• Barringtonia acutangula

Cross-Links

• PubChem: 162936993
• LOTUS: LTS0177691
• wikiData: Q105032397