14-Hydroxyicajine

Details

• Internal ID: 9bac6552-e19f-410d-9791-e1d6643591ac
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 22-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
• SMILES (Canonical): CN1CCC23C4C5C(CC(=O)N4C6=CC=CC=C62)OCC=C(C1)C5(CC3=O)O
• SMILES (Isomeric): CN1CCC23C4C5C(CC(=O)N4C6=CC=CC=C62)OCC=C(C1)C5(CC3=O)O
• InChI: InChI=1S/C22H24N2O4/c1-23-8-7-21-14-4-2-3-5-15(14)24-18(26)10-16-19(20(21)24)22(27,11-17(21)25)13(12-23)6-9-28-16/h2-6,16,19-20,27H,7-12H2,1H3
• InChI Key: AHOSVLHVFRDGQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄N₂O₄
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.17360725 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: -0.80

Synonyms

• 22029-96-5
• 16,19-Secostrychnidine-10,16-dione, 14-hydroxy-19-methyl-
• Icajine, 14-hydroxy-
• 4a-hydroxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11h-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2h)-dione
• DTXSID20944634
• AHOSVLHVFRDGQF-UHFFFAOYSA-N
• 14-Hydroxy-19-methyl-16,19-secostrychnidine-10,16-dione

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
CHEMBL204	P00734	Thrombin	98.02%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.03%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.81%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.17%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.31%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.23%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.02%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.35%	93.40%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.87%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.98%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.88%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.22%	93.04%
CHEMBL217	P14416	Dopamine D2 receptor	81.54%	95.62%

Plants that contains it

• Strychnos icaja

Cross-Links

• PubChem: 210990
• LOTUS: LTS0169889
• wikiData: Q82921871