(5R,17S)-5-ethyl-17-hydroxy-1,9-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-9,11,13,15-tetraen-2-one

Details

• Internal ID: 9520202f-bd70-413a-bdc2-7510838b70ee
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: (5R,17S)-5-ethyl-17-hydroxy-1,9-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-9,11,13,15-tetraen-2-one
• SMILES (Canonical): CCC12CCCN=C3C1(N(C(=O)CC2)C4=CC=CC=C43)O
• SMILES (Isomeric): CC[C@]12CCCN=C3[C@@]1(N(C(=O)CC2)C4=CC=CC=C43)O
• InChI: InChI=1S/C17H20N2O2/c1-2-16-9-5-11-18-15-12-6-3-4-7-13(12)19(17(15,16)21)14(20)8-10-16/h3-4,6-7,21H,2,5,8-11H2,1H3/t16-,17-/m1/s1
• InChI Key: JOMCYMUBCISXNJ-IAGOWNOFSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀N₂O₂
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.152477885 g/mol
• Topological Polar Surface Area (TPSA): 52.90 Ų
• XlogP: 1.60

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
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.59%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.10%	82.69%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.87%	96.67%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.49%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%

Plants that contains it

• Kopsia arborea
• Kopsia fruticosa
• Kopsia singapurensis

Cross-Links

• PubChem: 24860012
• LOTUS: LTS0258295
• wikiData: Q105132423