[(1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4-methoxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-15-yl] acetate

Details

• Internal ID: 3f1b5280-2772-4568-84c0-82ff2bd931d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4-methoxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-15-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C2C3(C(CC=C(C3=O)OC)CC4C2(C(C1(C)O)CC(O4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]([C@@H]2[C@@]3([C@H](CC=C(C3=O)OC)C[C@@H]4[C@]2([C@H]([C@]1(C)O)C[C@@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O
• InChI: InChI=1S/C28H42O13/c1-11(30)38-24-21(34)22-26(2)12(6-7-13(37-5)23(26)35)8-16-27(22,3)15(28(24,4)36)9-17(40-16)41-25-20(33)19(32)18(31)14(10-29)39-25/h7,12,14-22,24-25,29,31-34,36H,6,8-10H2,1-5H3/t12-,14-,15-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26+,27-,28+/m1/s1
• InChI Key: KBQBHYMVMGBFFD-KLDXMBQBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₁₃
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.26254139 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -0.70

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	99.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.11%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.65%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.39%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.79%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.84%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.28%	91.19%
CHEMBL4208	P20618	Proteasome component C5	86.03%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.70%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.01%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.91%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.64%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.61%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.51%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.36%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.06%	93.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.65%	91.24%

Plants that contains it

• Picrasma javanica

Cross-Links

• PubChem: 101425810
• LOTUS: LTS0205409
• wikiData: Q104402839