methyl (1R,9R,11S,14E,15R,17S,19S)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

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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	19313c47-8d48-4246-b458-bb8313a892bf
Taxonomy	Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name	methyl (1R,9R,11S,14E,15R,17S,19S)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILES (Canonical)	CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC
SMILES (Isomeric)	C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)C(=O)OC
InChI	InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17+,19-,20-/m0/s1
InChI Key	BDXYPHKGNUGUFG-UYIKASJQSA-N
Popularity	10 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₂N₂O₃
Molecular Weight	338.40 g/mol
Exact Mass	338.16304257 g/mol
Topological Polar Surface Area (TPSA)	50.80 Å²
XlogP	2.10

Synonyms

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4684-32-6

AKOS040760632

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	98.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.16%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.47%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.55%	97.14%
CHEMBL4208	P20618	Proteasome component C5	83.21%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.25%	86.33%
CHEMBL5028	O14672	ADAM10	81.41%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.11%	95.83%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.09%	85.14%

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.

Tabernaemontana bovina