Pseudobrucine

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	1c29724a-e779-4849-8d35-e3611d846d98
Taxonomy	Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name	(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILES (Canonical)	COC1=C(C=C2C(=C1)C34CCN5C3(CC6C7C4N2C(=O)CC7OCC=C6C5)O)OC
SMILES (Isomeric)	COC1=C(C=C2C(=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)OC
InChI	InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1
InChI Key	JNNROFOMHXIAMQ-UDSSAEOASA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₂₆N₂O₅
Molecular Weight	410.50 g/mol
Exact Mass	410.18417193 g/mol
Topological Polar Surface Area (TPSA)	71.50 Å²
XlogP	1.80

Synonyms

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560-30-5

16-Hydroxy-2,3-dimethoxystrychnidin-10-one

Strychnidin-10-one, 16-hydroxy-2,3-dimethoxy-

NSC 99794

(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

16-Hydroxybrucine

CHEMBL2164941

CHEBI:132667

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	98.04%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.97%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.38%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.79%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.62%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.45%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	88.00%	95.62%
CHEMBL4208	P20618	Proteasome component C5	87.86%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.91%	97.14%
CHEMBL2581	P07339	Cathepsin D	86.19%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.06%	90.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.78%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.77%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.51%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.46%	98.75%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.73%	98.00%

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.

Strychnos ignatii

Strychnos lucida

Strychnos nux-vomica

Strychnos wallichiana