Orsellinylmontagnetol A

Details

• Internal ID: fbcdd1d7-95b2-4f3d-9c14-cb8dc0bc3fb1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: [(2R,3S)-2-(2,4-dihydroxy-6-methylbenzoyl)oxy-3,4-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate
• SMILES (Canonical): CC1=CC(=CC(=C1C(=O)OCC(C(CO)O)OC(=O)C2=C(C=C(C=C2C)O)O)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1C(=O)OC[C@H]([C@H](CO)O)OC(=O)C2=C(C=C(C=C2C)O)O)O)O
• InChI: InChI=1S/C20H22O10/c1-9-3-11(22)5-13(24)17(9)19(27)29-8-16(15(26)7-21)30-20(28)18-10(2)4-12(23)6-14(18)25/h3-6,15-16,21-26H,7-8H2,1-2H3/t15-,16+/m0/s1
• InChI Key: FWCNZANYLMJPNO-JKSUJKDBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₁₀
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.12129689 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 2.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.36%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.20%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.73%	95.50%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.73%	96.12%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.47%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.79%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.84%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.14%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.24%	93.65%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.00%	91.07%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.62%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.26%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.19%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.61%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590797
• LOTUS: LTS0213463
• wikiData: Q105003100