[1-[[4,5-Dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbutanoate

Details

• Internal ID: 688a30d1-61fa-4675-bd1a-b8bc4aa7db77
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Glycodepsipeptides
• IUPAC Name: [1-[[4,5-dihydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-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(CCC(C3O)C(=C)C(=O)OC)C)(COC4C(C(C(C(O4)CO)O)O)O)O)O
• SMILES (Isomeric): CC(C)C(C(=O)OC(CC1=CC=C(C=C1)O)C(=O)OC2CCC(C3C2(CCC(C3O)C(=C)C(=O)OC)C)(COC4C(C(C(C(O4)CO)O)O)O)O)O
• InChI: InChI=1S/C36H52O16/c1-17(2)25(39)33(46)50-22(14-19-6-8-20(38)9-7-19)32(45)52-24-11-13-36(47,16-49-34-29(43)28(42)27(41)23(15-37)51-34)30-26(40)21(10-12-35(24,30)4)18(3)31(44)48-5/h6-9,17,21-30,34,37-43,47H,3,10-16H2,1-2,4-5H3
• InChI Key: IXOSXWZLCNJRLS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₂O₁₆
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.32553557 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 1.20

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	99.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.82%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL4072	P07858	Cathepsin B	92.53%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.77%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.99%	95.89%
CHEMBL268	P43235	Cathepsin K	89.47%	96.85%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.61%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.13%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.67%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.31%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.16%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.03%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.13%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.33%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.23%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.22%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.19%	82.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.16%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.14%	85.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.47%	94.33%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.03%	94.97%

Plants that contains it

• Ixeris repens

Cross-Links

• PubChem: 14733700
• LOTUS: LTS0118154
• wikiData: Q105122353