Tinctorine

Details

• Internal ID: 8bcfa12d-1b3a-4fb0-b474-cf2d0e0836fe
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Cytisine and derivatives
• IUPAC Name: (1S,9R,10R)-11-methyl-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES (Canonical): CN1CC2CC(C1CC=C)CN3C2=CC=CC3=O
• SMILES (Isomeric): CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O
• InChI: InChI=1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/t11-,12+,13+/m0/s1
• InChI Key: VUJISNFQYSHCGH-YNEHKIRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.157563266 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.80

Synonyms

• 33023-11-9
• (-)-Tinctorine
• CHEBI:9601
• DTXSID70954642
• (1S,9R,10R)-11-methyl-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• 3-methyl-4-(prop-2-en-1-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

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	96.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.02%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.09%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.09%	97.25%
CHEMBL228	P31645	Serotonin transporter	87.37%	95.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.10%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.01%	86.33%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.04%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	81.21%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.67%	96.00%

Plants that contains it

• Baptisia australis
• Clathrotropis glaucophylla
• Laburnum anagyroidis
• Lamprolobium fruticosum

Cross-Links

• PubChem: 442968
• LOTUS: LTS0070767
• wikiData: Q105297250