[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,16S,19S,21R)-4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate

Details

• Internal ID: 6c82b46f-4f3f-49af-a5f2-5063400ef10e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,16S,19S,21R)-4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(CC2OC(=O)C)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C
• SMILES (Isomeric): CCC(C)C(=O)O[C@H]1[C@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H](C[C@H]2OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C
• InChI: InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-31(5)21-12-22(38)33(7)27(34(21,15-43-30)23(39)13-24(31)44-17(3)36)26(40)28(45-18(4)37)32(6)20(19-9-10-42-14-19)11-25-35(32,33)47-25/h9-10,14,16,20-25,27-28,30,38-39H,8,11-13,15H2,1-7H3/t16?,20-,21-,22+,23-,24+,25+,27-,28-,30-,31-,32+,33+,34+,35+/m0/s1
• InChI Key: BHOJESWIVMSURC-GBBWWPCOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₂
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.29892690 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 2.60

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	98.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.50%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.89%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	92.75%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.65%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	89.22%	83.82%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.52%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.92%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.03%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.99%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.77%	96.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.58%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.29%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.71%	97.79%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.30%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.94%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.42%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.25%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.45%	100.00%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 101930512
• LOTUS: LTS0140249
• wikiData: Q104403276