1-O-Acetylmethyl Rocaglate

Details

• Internal ID: 36d3887a-1f0b-4b7f-a1ff-4143ff75ba15
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Flavaglines
• IUPAC Name: (1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
• SMILES (Canonical): CC(=O)OC1C(C(C2(C1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(=O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2([C@@]1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(=O)O
• InChI: InChI=1S/C29H28O9/c1-16(30)37-26-23(27(31)32)24(17-8-6-5-7-9-17)29(18-10-12-19(34-2)13-11-18)28(26,33)25-21(36-4)14-20(35-3)15-22(25)38-29/h5-15,23-24,26,33H,1-4H3,(H,31,32)/t23-,24-,26-,28+,29+/m1/s1
• InChI Key: XGFHSPORRWHGPC-IDAMAFBJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₈O₉
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.17333247 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.90

Synonyms

• CHEMBL517992

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.15%	86.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	90.34%	89.44%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.33%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	90.00%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.57%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.37%	94.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.23%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.55%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.62%	92.62%
CHEMBL4208	P20618	Proteasome component C5	86.42%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.53%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.26%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.60%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL2535	P11166	Glucose transporter	82.40%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.45%	91.07%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.99%	100.00%

Plants that contains it

• Aglaia rubiginosa

Cross-Links

• PubChem: 44575584
• NPASS: NPC329743
• ChEMBL: CHEMBL517992
• LOTUS: LTS0212206
• wikiData: Q105327566