methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

Details

• Internal ID: b37b8e38-4506-4e8d-8d9f-29ca96c71716
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
• SMILES (Canonical): CC(=O)OC1C2C(C3(C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C6(C2(CC1(C6CC(=O)OC)C)OC(=O)C)C)O)OC(=O)C
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]2[C@H](C3(C[C@]2([C@@]([C@H]3CC(=O)OC)([C@@H]4[C@]1([C@@H]5CC(=O)O[C@H]([C@@]5(CC4)C)C6=COC=C6)O)C)OC(=O)C)C)OC(=O)C
• InChI: InChI=1S/C33H42O12/c1-16(34)42-27-25-28(43-17(2)35)33(39)20(8-10-29(4)22(33)13-24(38)44-26(29)19-9-11-41-14-19)31(6)21(12-23(37)40-7)30(27,5)15-32(25,31)45-18(3)36/h9,11,14,20-22,25-28,39H,8,10,12-13,15H2,1-7H3/t20-,21+,22-,25-,26+,27-,28-,29-,30?,31-,32+,33-/m1/s1
• InChI Key: VGUYBWJXTOTJBG-HECKSNOTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₂
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.26762677 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 2.30

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	98.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.63%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.48%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.52%	83.82%
CHEMBL2996	Q05655	Protein kinase C delta	94.63%	97.79%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.60%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.52%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.12%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.59%	97.09%
CHEMBL5028	O14672	ADAM10	86.07%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.00%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.79%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.40%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.44%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.40%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.35%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.30%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.96%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.56%	94.00%

Plants that contains it

• Xylocarpus granatum

Cross-Links

• PubChem: 102086516
• LOTUS: LTS0157388
• wikiData: Q105286094