methyl (2R)-2-[(1R,2S,5R,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]-2-hydroxyacetate

Details

• Internal ID: 4b68a74a-1878-4e82-903b-34ad293de201
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl (2R)-2-[(1R,2S,5R,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]-2-hydroxyacetate
• SMILES (Canonical): CC1(C(C2CC3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C1C(C(=O)OC)O)(C2=O)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@H]3[C@H]([C@@H]1CC(=O)O[C@H]2C4=COC=C4)C[C@H]5[C@H](C([C@@H]([C@@]3(C5=O)C)[C@H](C(=O)OC)O)(C)C)O
• InChI: InChI=1S/C27H36O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,14-17,19-21,23,29-30H,6,8,10-11H2,1-5H3/t14-,15+,16+,17+,19-,20+,21-,23+,26-,27-/m1/s1
• InChI Key: FCPCHIJLKNEVQH-FMDHTVKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₈
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.24101810 g/mol
• Topological Polar Surface Area (TPSA): 123.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.10%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.70%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.28%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.98%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	94.33%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.06%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.20%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.11%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.10%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.85%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.83%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	86.15%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.54%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.22%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.87%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.86%	90.71%
CHEMBL299	P17252	Protein kinase C alpha	82.55%	98.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.37%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.93%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.64%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.13%	99.17%
CHEMBL5028	O14672	ADAM10	81.05%	97.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.79%	89.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.64%	95.89%

Plants that contains it

• Cedrela odorata

Cross-Links

• PubChem: 101862775
• LOTUS: LTS0143658
• wikiData: Q104993263