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

Details

• Internal ID: 541682f3-8f63-4bb6-8f42-8bc287e2a92a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1R,4aR,5S,6R,8aS)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4a,5,6,7,8-octahydro-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): C[C@]12CC[C@@H]([C@@H]([C@@H]1C(CC[C@H]2OC(=O)C(CC3=CC=C(C=C3)O)O)CO[C@H]4C([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O)C(=C)C(=O)OC
• InChI: InChI=1S/C31H44O13/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/h4-5,7-8,17,19-27,30,32-38H,1,6,9-14H2,2-3H3/t17?,19-,20?,21+,22-,23+,24+,25-,26+,27?,30-,31-/m1/s1
• InChI Key: CHYGFGCTCNTFCJ-IZCHAUCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₁₃
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.27819145 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 1.00

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	99.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.67%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.65%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.43%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	90.32%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.19%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.89%	85.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.35%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	84.72%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.52%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.52%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.19%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.97%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.66%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.58%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.13%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL268	P43235	Cathepsin K	82.27%	96.85%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.16%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.26%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.64%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.44%	96.90%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.20%	94.00%

Plants that contains it

• Ixeris repens

Cross-Links

• PubChem: 101589328
• LOTUS: LTS0234491
• wikiData: Q104959488