[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbutanoate

Details

• Internal ID: 039c336e-10db-43cf-bc7e-3d01a2b6ca10
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2C3C4(O3)C(CCC5(C4CC(=O)OC5C6=COC=C6)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
• SMILES (Isomeric): CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
• InChI: InChI=1S/C32H42O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h10,12,15-16,18-20,23,25-27H,8-9,11,13-14H2,1-7H3/t16?,18-,19+,20-,23+,25+,26-,27-,30-,31-,32-/m1/s1
• InChI Key: JFCFHKVHDISZHG-PQHIARGRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₉
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.28288291 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 3.90

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.85%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	95.93%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	95.37%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.90%	92.62%
CHEMBL299	P17252	Protein kinase C alpha	89.24%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.87%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.35%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.34%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.62%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.22%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.40%	99.23%
CHEMBL5028	O14672	ADAM10	82.34%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.66%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.28%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.77%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.61%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.59%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.33%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.30%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.19%	85.14%

Plants that contains it

• Cipadessa baccifera

Cross-Links

• PubChem: 162920848
• LOTUS: LTS0123724
• wikiData: Q105126592