Gomaline

Details

• Internal ID: ce7182db-91f0-4648-a77f-3b432e32404d
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 5-methyl-1-[4-(5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl)butyl]-4-phenyl-1,5-diazocan-2-one
• SMILES (Canonical): CN1CCCN(C(=O)CC1C2=CC=CC=C2)CCCCN3CCCN(C(CC3=O)C4=CC=CC=C4)C
• SMILES (Isomeric): CN1CCCN(C(=O)CC1C2=CC=CC=C2)CCCCN3CCCN(C(CC3=O)C4=CC=CC=C4)C
• InChI: InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3
• InChI Key: LNCIXDIFZNXBDP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₄O₂
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.33077660 g/mol
• Topological Polar Surface Area (TPSA): 47.10 Ų
• XlogP: 3.20

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	98.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.39%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	82.48%	97.05%
CHEMBL1951	P21397	Monoamine oxidase A	80.86%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.28%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.11%	93.00%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 4485535
• LOTUS: LTS0178497
• wikiData: Q105154260