[(1S,2S,4S,7R,9R,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate

Details

• Internal ID: e12d5c64-354e-4ff1-ac2f-3042079a40ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,2S,4S,7R,9R,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
• SMILES (Canonical): CC(=O)OC1CCC2CC3C4(C(CC(=O)O3)C(C(C(C4C2(C1=O)C)OC(=O)C5=CC6=C(C=C5)OCO6)OC(=O)C)(C)O)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@@H]2C[C@@H]3[C@]4([C@@H](CC(=O)O3)[C@]([C@@H]([C@H]([C@@H]4[C@]2(C1=O)C)OC(=O)C5=CC6=C(C=C5)OCO6)OC(=O)C)(C)O)C
• InChI: InChI=1S/C31H36O12/c1-14(32)40-19-9-7-17-11-22-30(4)21(12-23(34)42-22)31(5,37)27(41-15(2)33)24(25(30)29(17,3)26(19)35)43-28(36)16-6-8-18-20(10-16)39-13-38-18/h6,8,10,17,19,21-22,24-25,27,37H,7,9,11-13H2,1-5H3/t17-,19+,21-,22-,24+,25-,27-,29+,30-,31+/m1/s1
• InChI Key: BMFYVFXYNUQBFW-XLQFKORTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₆O₁₂
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.22067658 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 2.80

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	98.48%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.68%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.51%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.85%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.08%	98.95%
CHEMBL4208	P20618	Proteasome component C5	92.56%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	92.26%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	92.19%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.26%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	91.11%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.32%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.12%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.28%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.33%	94.45%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.00%	96.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.46%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.57%	80.96%
CHEMBL240	Q12809	HERG	83.42%	89.76%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.65%	83.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.47%	91.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.79%	96.09%

Plants that contains it

• Picrasma javanica

Cross-Links

• PubChem: 101599481
• LOTUS: LTS0176521
• wikiData: Q104938380