[(1R,2R,4R,6S,8R,11R,12S,13S,16R,17S,19R,20R)-17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-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: 978833ae-5fec-44ea-b35e-b69fcb61ddbd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1R,2R,4R,6S,8R,11R,12S,13S,16R,17S,19R,20R)-17,19-diacetyloxy-8-(furan-3-yl)-4-hydroxy-1,9,11,16-tetramethyl-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(C4)O)C6=COC=C6)C)C)C)OC(=O)C)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]5O[C@H](C4)O)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C35H46O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)14-26(43-20(5)37)34(30,7)24-13-27(38)44-23-12-22(21-10-11-40-15-21)18(3)28(23)35(24,31)8/h9-11,15,22-27,29-31,38H,12-14,16H2,1-8H3/b17-9+/t22-,23+,24-,25+,26-,27-,29+,30+,31-,33-,34+,35-/m1/s1
• InChI Key: JUKACULIBSHURC-HHILTJOXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₀
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.30909766 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 3.80

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	98.30%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.38%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.34%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.50%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.53%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.55%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.69%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.53%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.30%	93.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.92%	87.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.42%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.91%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.51%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.39%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.11%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.29%	97.14%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163191050
• LOTUS: LTS0132205
• wikiData: Q105135280