Pyrido(3',4':4,5)cyclohept(1,2-b)indol-6(2H)-one, 4-ethylidene-1,3,4,4a,5,7,12,12a-octahydro-2-methyl-, (4E,4aR,12aR)-

Details

• Internal ID: 67e97d56-546d-48ac-a1ac-718e923ae6ff
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: (3R,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one
• SMILES (Canonical): CC=C1CN(CC2C1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C
• SMILES (Isomeric): C/C=C\1/CN(C[C@H]2[C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C
• InChI: InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15-/m0/s1
• InChI Key: GCVROCDNUNQXAD-GDJCJWFOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.173213330 g/mol
• Topological Polar Surface Area (TPSA): 36.10 Ų
• XlogP: 2.70

Synonyms

• 72748-32-4
• Pyrido(3',4':4,5)cyclohept(1,2-b)indol-6(2H)-one, 4-ethylidene-1,3,4,4a,5,7,12,12a-octahydro-2-methyl-, (4E,4aR,12aR)-
• CHEMBL487204

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.21%	93.99%
CHEMBL255	P29275	Adenosine A2b receptor	92.36%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.12%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.50%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.19%	89.00%
CHEMBL2535	P11166	Glucose transporter	85.60%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.44%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.28%	93.40%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.85%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.39%	90.08%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.18%	92.12%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.14%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.65%	97.09%

Plants that contains it

• Tabernaemontana coffeoides
• Tabernaemontana dichotoma
• Tabernaemontana inconspicua
• Tabernaemontana pauciflora

Cross-Links

• PubChem: 6440473
• LOTUS: LTS0029195
• wikiData: Q104396822