11-Methoxyakuammicine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	ba725eeb-f09f-4e3b-bc3e-1356bd396f09
Taxonomy	Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name	methyl (1R,11S,12E,17S)-12-ethylidene-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILES (Canonical)	CC=C1CN2CCC34C2CC1C(=C3NC5=C4C=CC(=C5)OC)C(=O)OC
SMILES (Isomeric)	C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC(=C5)OC)C(=O)OC
InChI	InChI=1S/C21H24N2O3/c1-4-12-11-23-8-7-21-15-6-5-13(25-2)9-16(15)22-19(21)18(20(24)26-3)14(12)10-17(21)23/h4-6,9,14,17,22H,7-8,10-11H2,1-3H3/b12-4-/t14-,17-,21+/m0/s1
InChI Key	AWDINAQEZMNGBT-ZSLDGBIMSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₄N₂O₃
Molecular Weight	352.40 g/mol
Exact Mass	352.17869263 g/mol
Topological Polar Surface Area (TPSA)	50.80 Å²
XlogP	2.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL4208	P20618	Proteasome component C5	96.01%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.44%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.10%	85.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.39%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.46%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.42%	95.89%
CHEMBL2535	P11166	Glucose transporter	86.14%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.80%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.04%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.53%	90.71%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.85%	95.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.30%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.07%	91.19%

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.

Alstonia angustifolia