Methyl 8B-Omethylrocaglate

Details

• Internal ID: 7cb5ce85-9d46-4b6d-b8a4-0b7dc3bba738
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Flavaglines
• IUPAC Name: methyl (1R,2R,3S,3aR,8bS)-1-hydroxy-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
• SMILES (Canonical): COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)OC)O)C(=O)OC)C5=CC=CC=C5
• SMILES (Isomeric): COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)OC)O)C(=O)OC)C5=CC=CC=C5
• InChI: InChI=1S/C29H30O8/c1-32-19-13-11-18(12-14-19)28-24(17-9-7-6-8-10-17)23(27(31)35-4)26(30)29(28,36-5)25-21(34-3)15-20(33-2)16-22(25)37-28/h6-16,23-24,26,30H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
• InChI Key: OAKWLIZTUWAJDM-IDAMAFBJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₀O₈
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.19406791 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 3.80

Synonyms

• CHEMBL2331812

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	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.06%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.49%	85.14%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.97%	89.44%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.85%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.71%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	86.13%	91.19%
CHEMBL4208	P20618	Proteasome component C5	85.97%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.49%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.32%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.05%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.91%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.77%	94.08%
CHEMBL2535	P11166	Glucose transporter	83.25%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.20%	99.23%
CHEMBL240	Q12809	HERG	80.86%	89.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.79%	94.00%

Plants that contains it

• Aglaia odorata
• Aglaia perviridis
• Aglaia spectabilis

Cross-Links

• PubChem: 21670099
• NPASS: NPC209473
• ChEMBL: CHEMBL2331812
• LOTUS: LTS0156232
• wikiData: Q105188722