[1-[[5a-methyl-3-methylidene-2-oxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-6-yl]oxy]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbutanoate

Details

• Internal ID: 2855dfd0-296d-4004-87de-df7311b5a78f
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Glycodepsipeptides
• IUPAC Name: [1-[[5a-methyl-3-methylidene-2-oxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-6-yl]oxy]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(=O)OC(CC1=CC=C(C=C1)O)C(=O)OC2CCC(C3C2(CCC4C3OC(=O)C4=C)C)COC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): CC(C)C(C(=O)OC(CC1=CC=C(C=C1)O)C(=O)OC2CCC(C3C2(CCC4C3OC(=O)C4=C)C)COC5C(C(C(C(O5)CO)O)O)O)O
• InChI: InChI=1S/C35H48O14/c1-16(2)26(38)33(44)46-22(13-18-5-8-20(37)9-6-18)32(43)48-24-10-7-19(15-45-34-29(41)28(40)27(39)23(14-36)47-34)25-30-21(11-12-35(24,25)4)17(3)31(42)49-30/h5-6,8-9,16,19,21-30,34,36-41H,3,7,10-15H2,1-2,4H3
• InChI Key: ABYDABCUCPIFTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈O₁₄
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.30440620 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.70

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
CHEMBL2581	P07339	Cathepsin D	98.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.22%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.54%	97.25%
CHEMBL268	P43235	Cathepsin K	95.03%	96.85%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.83%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.71%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.07%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.34%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	91.32%	95.83%
CHEMBL4040	P28482	MAP kinase ERK2	91.30%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.39%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	87.93%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.61%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.16%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.11%	99.17%
CHEMBL4072	P07858	Cathepsin B	84.68%	93.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.40%	94.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.02%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	82.46%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.28%	100.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.79%	92.67%
CHEMBL5255	O00206	Toll-like receptor 4	80.73%	92.50%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.67%	96.37%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.59%	90.08%
CHEMBL2514	O95665	Neurotensin receptor 2	80.44%	100.00%

Plants that contains it

• Ixeris repens

Cross-Links

• PubChem: 14733686
• LOTUS: LTS0148166
• wikiData: Q104908929