[(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 64191153-7a7d-4c75-9f57-c066af847968
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(=O)C4)C6=COC=C6)C)C)C)O)OC(=O)C)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H]3[C@@](CO2)([C@H](C[C@H]([C@]3([C@H]4[C@]1(C5=C([C@H](C[C@H]5OC(=O)C4)C6=COC=C6)C)C)C)O)OC(=O)C)C
• InChI: InChI=1S/C33H42O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-24,27-29,35H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,27-,28+,29-,31-,32+,33-/m0/s1
• InChI Key: LHFRBMWFNLUYCY-CASQDWPJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₉
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28288291 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 3.40

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	96.91%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.66%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	95.48%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.46%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.36%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.28%	81.11%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.10%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.66%	89.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.74%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.16%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.68%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.33%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.24%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.45%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.28%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.74%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.36%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.98%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.50%	99.17%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163185367
• LOTUS: LTS0190750
• wikiData: Q105151747