oregonoyl B

Details

• Internal ID: 5114c3d2-7e4f-4681-b322-837f4a0c8ace
• 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-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(COC2OC(CCC3=CC(=C(C=C3)O)O)CC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H](CCC3=CC(=C(C=C3)O)O)CC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O
• InChI: InChI=1S/C34H38O13/c1-44-30-16-21(6-12-26(30)38)7-13-31(42)47-33-32(43)29(41)18-45-34(33)46-23(9-3-20-5-11-25(37)28(40)15-20)17-22(35)8-2-19-4-10-24(36)27(39)14-19/h4-7,10-16,23,29,32-34,36-41,43H,2-3,8-9,17-18H2,1H3/b13-7+/t23-,29+,32-,33+,34-/m0/s1
• InChI Key: QEQBTRZSJZAYTN-KRKLTZBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₈O₁₃
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.23124126 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 2.80

Synonyms

• CHEMBL590725

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	99.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.57%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.99%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.30%	95.17%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.54%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.09%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.29%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.61%	95.50%
CHEMBL3194	P02766	Transthyretin	89.64%	90.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.63%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.00%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.23%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	83.60%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.53%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.09%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.17%	92.94%
CHEMBL4208	P20618	Proteasome component C5	81.07%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.73%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.09%	97.21%

Plants that contains it

• Alnus japonica

Cross-Links

• PubChem: 44602674
• LOTUS: LTS0194585
• wikiData: Q105219334