[5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate

Details

• Internal ID: 1a7d51e4-bcf5-406a-bfc7-c82ede279d92
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate
• SMILES (Canonical): CC12CCC(C(C1C(=CCC2OC(=O)C(CC3=CC=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)C(=C)C(=O)OC
• SMILES (Isomeric): CC12CCC(C(C1C(=CCC2OC(=O)C(CC3=CC=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)C(=C)C(=O)OC
• InChI: InChI=1S/C31H42O13/c1-15(28(39)41-3)19-10-11-31(2)22(44-29(40)20(34)12-16-4-7-18(33)8-5-16)9-6-17(23(31)24(19)35)14-42-30-27(38)26(37)25(36)21(13-32)43-30/h4-8,19-27,30,32-38H,1,9-14H2,2-3H3
• InChI Key: XFACIJUJGNMSOZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₃
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.26254139 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 0.20

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	99.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.72%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.72%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.79%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.12%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.26%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.26%	85.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.24%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.10%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.51%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.08%	92.62%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.42%	91.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.48%	94.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.42%	94.97%
CHEMBL340	P08684	Cytochrome P450 3A4	84.10%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.36%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.30%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.25%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.87%	97.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.72%	96.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.30%	95.83%
CHEMBL233	P35372	Mu opioid receptor	82.30%	97.93%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.41%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.71%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	80.64%	92.50%
CHEMBL2514	O95665	Neurotensin receptor 2	80.27%	100.00%

Plants that contains it

• Ixeris repens

Cross-Links

• PubChem: 14733682
• LOTUS: LTS0061403
• wikiData: Q105326868