[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 2-methylpropanoate

Details

• Internal ID: 395f0cdf-be1a-4321-884d-42b80e16ce89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C(C(C2(C3CCC4(C(C35C(C1(C2(O5)O)O)OC(=O)C(C)C)CC(=O)OC4C6=COC=C6)C)C)CC(=O)OC)(C)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1[C@@]23[C@H](CC[C@@]4([C@H]2CC(=O)O[C@H]4C5=COC=C5)C)[C@@]6([C@H](C([C@@H]([C@]1([C@@]6(O3)O)O)OC(=O)C(C)C)(C)C)CC(=O)OC)C
• InChI: InChI=1S/C35H48O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,16-18,20-22,25,28-29,40-41H,10,12,14-15H2,1-9H3/t20-,21+,22-,25+,28+,29+,31-,32-,33-,34+,35-/m1/s1
• InChI Key: CLLFPOXCTCCLKF-VQUXTKSHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈O₁₂
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.31457696 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 3.50

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	96.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.14%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.54%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	91.87%	97.79%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	90.97%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.41%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.39%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.85%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.19%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.36%	97.25%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.86%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.98%	91.24%
CHEMBL5028	O14672	ADAM10	83.86%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.52%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.05%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	80.88%	98.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.42%	99.23%

Plants that contains it

• Xylocarpus rumphii

Cross-Links

• PubChem: 46919589
• LOTUS: LTS0226636
• wikiData: Q104963590