Epibaptifoline

Details

• Internal ID: b88eb175-8340-4c2d-971f-8d40cd3c9228
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Anagyrine-type alkaloids
• IUPAC Name: (1R,9S,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
• SMILES (Canonical): C1CN2CC3CC(C2CC1O)CN4C3=CC=CC4=O
• SMILES (Isomeric): C1CN2C[C@H]3C[C@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O
• InChI: InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11+,12+,14-/m1/s1
• InChI Key: AOOCSKCGZYCEJX-OWTLIXCDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₂
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.152477885 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: 0.60

Synonyms

• AOOCSKCGZYCEJX-CXHDDBMJSA-N

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	91.66%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.03%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.53%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.42%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.31%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.62%	96.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.04%	94.45%
CHEMBL238	Q01959	Dopamine transporter	83.17%	95.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.96%	82.69%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.76%	93.99%

Plants that contains it

• Anarthrophyllum elegans
• Clathrotropis glaucophylla
• Genista cinerascens
• Genista lobelii
• Genista maderensis
• Lamprolobium fruticosum
• Lupinus pusillus
• Maackia amurensis
• Maackia hupehensis
• Maackia tenuifolia
• Plagiocarpus axillaris
• Platycelyphium voense
• Spartium junceum

Cross-Links

• PubChem: 91747695
• LOTUS: LTS0200516
• wikiData: Q104253338