Pellotine

Details

• Internal ID: 7f625822-0f99-4150-b6fe-79d128ffe678
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol
• SMILES (Canonical): CC1C2=C(C(=C(C=C2CCN1C)OC)OC)O
• SMILES (Isomeric): CC1C2=C(C(=C(C=C2CCN1C)OC)OC)O
• InChI: InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3
• InChI Key: NKHMWHLJHODBEP-UHFFFAOYSA-N
• Popularity: 62 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₃
• Molecular Weight: 237.29 g/mol
• Exact Mass: 237.13649347 g/mol
• Topological Polar Surface Area (TPSA): 41.90 Ų
• XlogP: 1.80

Synonyms

• Methylanhalonidine
• CHEMBL5195212
• DTXSID50871560
• NKHMWHLJHODBEP-UHFFFAOYSA-N
• 6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol
• Q15425290
• 6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.13%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.07%	91.11%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.69%	97.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.60%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	90.09%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	89.75%	95.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.64%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.64%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.94%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.14%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.40%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.12%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.63%	94.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.10%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.44%	95.89%

Plants that contains it

• Lophophora williamsii
• Pachycereus weberi

Cross-Links

• PubChem: 65742
• LOTUS: LTS0078592
• wikiData: Q15425290