Assoanine

Details

• Internal ID: a51b3ab3-439d-4d94-a5eb-557ad890b4b7
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
• IUPAC Name: 4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,12(16),13-hexaene
• SMILES (Canonical): COC1=C(C=C2C(=C1)CN3CCC4=C3C2=CC=C4)OC
• SMILES (Isomeric): COC1=C(C=C2C(=C1)CN3CCC4=C3C2=CC=C4)OC
• InChI: InChI=1S/C17H17NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-9H,6-7,10H2,1-2H3
• InChI Key: JSGDAMUNBMFHFH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₂
• Molecular Weight: 267.32 g/mol
• Exact Mass: 267.125928785 g/mol
• Topological Polar Surface Area (TPSA): 21.70 Ų
• XlogP: 3.20

Synonyms

• CHEMBL402484
• CHEBI:31241
• C12235
• AC1L9F2T
• SureCN2380149
• SCHEMBL2380149
• CHEBI:521461
• JSGDAMUNBMFHFH-UHFFFAOYSA-N
• BDBM50221062
• 4,5-Ethylene-8,9-dimethoxy-6-hydrophenanthridine
• Q27114236
• 4,5-Ethylene-8,9-dimethoxy-4,5-dihydro-7H-phenanthridine
• 9,10-Dimethoxy-1,2,3,12,15,16-hexadehydrogalanthan #
• 9,10-dimethoxy-5,7-dihydro-4H-pyrrolo[3,2,1-de]phenanthridine
• 4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,12(16),13-hexaene

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	97.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.62%	86.33%
CHEMBL2535	P11166	Glucose transporter	92.91%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	89.01%	91.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	88.67%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	86.44%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.38%	95.89%
CHEMBL5747	Q92793	CREB-binding protein	85.84%	95.12%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.81%	92.94%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	83.70%	92.38%
CHEMBL4208	P20618	Proteasome component C5	82.85%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.44%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.63%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.09%	97.14%

Plants that contains it

• Narcissus assoanus
• Narcissus jacetanus

Cross-Links

• PubChem: 443725
• LOTUS: LTS0122677
• wikiData: Q27114236