O-Methylsomniferine

Details

• Internal ID: 2bdb473b-a0e1-498d-990b-88dd14bc7346
• Taxonomy: Alkaloids and derivatives > Morphinans
• IUPAC Name: (4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES (Canonical): CN1CCC23C4C(=O)C(=CC2(C1CC5=C3C(=C(C=C5)OC)O4)O)C6CC78C9C(=CC=C7C(N6C)CC1=C8C(=C(C=C1)OC)O9)OC
• SMILES (Isomeric): CN1CC[C@]23[C@@H]4C(=O)C(=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)[C@@H]6C[C@]78[C@@H]9C(=CC=C7[C@H](N6C)CC1=C8C(=C(C=C1)OC)O9)OC
• InChI: InChI=1S/C37H38N2O7/c1-38-13-12-36-29-19-7-10-25(43-4)32(29)46-34(36)30(40)20(16-37(36,41)27(38)15-19)23-17-35-21-8-11-26(44-5)33(35)45-31-24(42-3)9-6-18(28(31)35)14-22(21)39(23)2/h6-11,16,22-23,27,33-34,41H,12-15,17H2,1-5H3/t22-,23+,27-,33+,34+,35+,36+,37-/m1/s1
• InChI Key: ZBLRQFTWSKSLFD-LKNBYEBDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈N₂O₇
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.26790156 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.90

Synonyms

• (4R,4aS,7aR,12bS)-6-((2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-2-yl)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-7-one
• (4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• RefChem:167274
• CHEBI:169759
• (4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-2-yl]-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-7-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.66%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	96.85%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.65%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.99%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	92.23%	95.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.74%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.00%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.67%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.96%	94.00%
CHEMBL299	P17252	Protein kinase C alpha	85.68%	98.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.62%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.46%	97.09%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.38%	90.95%
CHEMBL1902	P62942	FK506-binding protein 1A	82.07%	97.05%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.05%	85.83%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.85%	100.00%

Plants that contains it

• Papaver somniferum

Cross-Links

• PubChem: 14106345
• LOTUS: LTS0085365
• wikiData: Q76423593