oregonoyl A

Details

• Internal ID: 71f219a5-8c3f-40c1-b0d7-843946c67af0
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(C(C(C(O1)OC(CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O
• InChI: InChI=1S/C33H36O12/c34-22-8-1-19(2-9-22)7-14-30(41)45-32-31(42)29(40)18-43-33(32)44-24(11-4-21-6-13-26(37)28(39)16-21)17-23(35)10-3-20-5-12-25(36)27(38)15-20/h1-2,5-9,12-16,24,29,31-34,36-40,42H,3-4,10-11,17-18H2/b14-7+/t24-,29+,31-,32+,33-/m0/s1
• InChI Key: QIBTYQFSZFGWCS-YETGDIJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₆O₁₂
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.22067658 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.80

Synonyms

• CHEMBL590724

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	99.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.48%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.86%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.51%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.97%	97.09%
CHEMBL3194	P02766	Transthyretin	92.97%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.45%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.02%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.56%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.24%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.56%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.49%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.51%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	85.50%	95.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.03%	95.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.93%	89.67%
CHEMBL3401	O75469	Pregnane X receptor	84.36%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.96%	97.21%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.80%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.13%	85.00%

Plants that contains it

• Alnus japonica

Cross-Links

• PubChem: 44602673
• LOTUS: LTS0128783
• wikiData: Q105221293