Methyl angolensate

Details

• Internal ID: 4e38118f-1310-4737-a37a-5cc2f29c997c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl 2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
• SMILES (Canonical): CC1(C(C2(C3CCC4(C(OC(=O)CC4(C3=C)OC2CC1=O)C5=COC=C5)C)C)CC(=O)OC)C
• SMILES (Isomeric): C[C@@]12CC[C@H]3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)CC(=O)OC)C
• InChI: InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1
• InChI Key: YNMYHRYTRCKSMI-SQHTYAHXSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₇
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.23045342 g/mol
• Topological Polar Surface Area (TPSA): 92.00 Ų
• XlogP: 2.70

Synonyms

• methylangolensate
• Angolensic acid methyl
• CHEMBL483006
• NCGC00384921-01
• methyl 2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
• NCGC00384921-01_C27H34O7_Methyl [(1S,3S,7R,8R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]heptadec-7-yl]acetate

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.75%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.00%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.02%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.66%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.79%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.63%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.06%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.46%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.19%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.65%	92.88%
CHEMBL2581	P07339	Cathepsin D	80.58%	98.95%
CHEMBL5028	O14672	ADAM10	80.05%	97.50%

Plants that contains it

• Carapa guianensis
• Ekebergia capensis
• Entandrophragma angolense
• Khaya anthotheca
• Khaya grandifoliola
• Khaya ivorensis
• Khaya senegalensis
• Melia azedarach
• Neobeguea mahafaliensis
• Soymida febrifuga
• Swietenia mahagoni
• Xylocarpus granatum
• Xylocarpus rumphii

Cross-Links

• PubChem: 21596327
• NPASS: NPC196864
• ChEMBL: CHEMBL483006
• LOTUS: LTS0242258
• wikiData: Q104399275