7,8-Dehydrorutaecarpine

Details

• Internal ID: 1f336783-c0b1-4469-8a98-f7b947c1460e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15,17,19-nonaen-14-one
• SMILES (Canonical): C1=CC=C2C(=C1)C3=C(N2)C4=NC5=CC=CC=C5C(=O)N4C=C3
• SMILES (Isomeric): C1=CC=C2C(=C1)C3=C(N2)C4=NC5=CC=CC=C5C(=O)N4C=C3
• InChI: InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-10,19H
• InChI Key: KLONOPPMRIDVGM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₁N₃O
• Molecular Weight: 285.30 g/mol
• Exact Mass: 285.090211983 g/mol
• Topological Polar Surface Area (TPSA): 48.50 Ų
• XlogP: 3.10

Synonyms

• 55786-24-8
• CHEMBL413956
• CHEMBL4098122
• SCHEMBL11045540
• SCHEMBL23226026
• DTXSID40204348
• Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(13H)-one
• BDBM50131044
• 13H-Indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-5-one
• 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15,17,19-nonaen-14-one

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4878	Q16678	Cytochrome P450 1B1	55 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.14%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.01%	94.62%
CHEMBL1781	P11387	DNA topoisomerase I	93.25%	97.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.98%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.89%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.75%	85.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.25%	92.67%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	86.98%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.41%	94.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.27%	94.23%
CHEMBL255	P29275	Adenosine A2b receptor	84.74%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.35%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.67%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.83%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	80.86%	92.98%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.85%	91.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.58%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.36%	96.67%

Plants that contains it

• Phellodendron amurense

Cross-Links

• PubChem: 148756
• LOTUS: LTS0241483
• wikiData: Q83077791