methyl (1R,2R,3S,3aR,8bS)-1-acetyloxy-3a-(1,3-benzodioxol-5-yl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	589b0406-df51-401a-a7c6-ffff305e8c52
Taxonomy	Organoheterocyclic compounds > Benzofurans > Flavaglines
IUPAC Name	methyl (1R,2R,3S,3aR,8bS)-1-acetyloxy-3a-(1,3-benzodioxol-5-yl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILES (Canonical)	CC(=O)OC1C(C(C2(C1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC
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=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC
InChI	InChI=1S/C30H28O10/c1-16(31)39-27-24(28(32)36-4)25(17-8-6-5-7-9-17)30(18-10-11-20-21(12-18)38-15-37-20)29(27,33)26-22(35-3)13-19(34-2)14-23(26)40-30/h5-14,24-25,27,33H,15H2,1-4H3/t24-,25-,27-,29+,30+/m1/s1
InChI Key	LKTVHWYLAFQHAX-KKPOPCGDSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₈O₁₀
Molecular Weight	548.50 g/mol
Exact Mass	548.16824709 g/mol
Topological Polar Surface Area (TPSA)	119.00 Å²
XlogP	3.10

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.83%	96.09%
CHEMBL240	Q12809	HERG	96.03%	89.76%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.71%	94.45%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	93.16%	89.44%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.79%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.53%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	91.85%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.82%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.74%	97.14%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.47%	98.75%
CHEMBL4208	P20618	Proteasome component C5	87.57%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.39%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.39%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.63%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.04%	94.80%
CHEMBL5028	O14672	ADAM10	83.38%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.54%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.43%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.74%	94.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aglaia spectabilis

Ammodendron karelinii