Sphecoline E

Details

• Internal ID: 48932107-7e5c-4d49-ad58-791a6e0c5dec
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
• IUPAC Name: 1-acetyl-6-hydroxy-2,9-dihydropyrido[3,4-b]indol-3-one
• SMILES (Canonical): CC(=O)C1=C2C(=CC(=O)N1)C3=C(N2)C=CC(=C3)O
• SMILES (Isomeric): CC(=O)C1=C2C(=CC(=O)N1)C3=C(N2)C=CC(=C3)O
• InChI: InChI=1S/C13H10N2O3/c1-6(16)12-13-9(5-11(18)15-12)8-4-7(17)2-3-10(8)14-13/h2-5,14,17H,1H3,(H,15,18)
• InChI Key: CLDBQTYEPWDGJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀N₂O₃
• Molecular Weight: 242.23 g/mol
• Exact Mass: 242.06914219 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: 0.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	98.20%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.38%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.91%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.65%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	89.76%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	86.19%	93.24%
CHEMBL2535	P11166	Glucose transporter	84.88%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.43%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.66%	91.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.54%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683996
• LOTUS: LTS0067676
• wikiData: Q104963220