CID 21679844

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	ede588a2-fd8f-42a5-82d8-c685ce645a86
Taxonomy	Alkaloids and derivatives > Erythrina alkaloids > Erythrinanes
IUPAC Name	(2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-11,12-diol
SMILES (Canonical)	COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)O)C=C1
SMILES (Isomeric)	CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)O)O)C=C1
InChI	InChI=1S/C17H19NO3/c1-21-13-3-2-12-5-7-18-6-4-11-8-15(19)16(20)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1
InChI Key	GNBQGLMYBIWCOO-GUYCJALGSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₇H₁₉NO₃
Molecular Weight	285.34 g/mol
Exact Mass	285.13649347 g/mol
Topological Polar Surface Area (TPSA)	52.90 Å²
XlogP	1.50

Synonyms

Top

(2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-11,12-diol

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

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

Targets

Top

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	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.39%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.39%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.55%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.72%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.24%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.07%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.25%	91.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.30%	93.40%
CHEMBL217	P14416	Dopamine D2 receptor	84.98%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%

Plants that contains it

Top

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.