[(1S,2S,5R,6R,10S,11R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-14-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: b8c147d2-dbde-4b52-8f5d-0c9c82665916
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2S,5R,6R,10S,11R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-14-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2CC3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2C[C@H]3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
• InChI: InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12,16,19-23,27-28H,9,11,13-15H2,1-7H3/b17-8+/t19-,20+,21-,22-,23-,27-,28+,31+,32-/m0/s1
• InChI Key: UEGIMPBBSWHIII-RLDZTJEBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₈
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.28796829 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 5.00

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	98.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.22%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.24%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.59%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.48%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.70%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.84%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.52%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.64%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	86.13%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	86.11%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.64%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.31%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.50%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.31%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.29%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.93%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.85%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.48%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.73%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.40%	94.33%

Plants that contains it

• Xylocarpus granatum

Cross-Links

• PubChem: 162917192
• LOTUS: LTS0076527
• wikiData: Q105270893