[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2E,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

Details

• Internal ID: 1986d1c8-b17a-464e-ac75-54ec9a2dd20a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl (2E,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
• InChI: InChI=1S/C29H38O14/c1-14(6-7-29(37)27(2)11-15(30)12-28(29,3)43-26(27)36)8-20(32)40-13-19-21(33)22(34)23(35)25(42-19)41-16-9-17(31)24(39-5)18(10-16)38-4/h6-10,15,19,21-23,25,30-31,33-35,37H,11-13H2,1-5H3/b7-6+,14-8+/t15-,19+,21+,22-,23+,25+,27-,28-,29-/m0/s1
• InChI Key: FPVSLOSXBHPOTE-UVIDNTCGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₁₄
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.22615588 g/mol
• Topological Polar Surface Area (TPSA): 211.00 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	99.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.40%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.38%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.86%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.67%	91.07%
CHEMBL4208	P20618	Proteasome component C5	90.93%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.14%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.95%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.63%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.04%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.82%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.75%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.70%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.45%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	82.41%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.36%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.95%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	81.77%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.11%	95.50%

Plants that contains it

• Litsea glutinosa

Cross-Links

• PubChem: 163195053
• LOTUS: LTS0177053
• wikiData: Q104999432