(+)-O-Methylnerinine

Details

• Internal ID: 509223d9-0e19-404f-979c-70509578efb2
• Taxonomy: Alkaloids and derivatives > Amaryllidaceae alkaloids > Homolycorine-type amaryllidaceae alkaloids
• IUPAC Name: (5aR,7S,11bS,11cS)-7,8,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
• SMILES (Canonical): CN1CCC2=CCC3C(C21)C4=CC(=C(C(=C4C(O3)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C(=C4[C@H](O3)OC)OC)OC)OC
• InChI: InChI=1S/C20H27NO5/c1-21-9-8-11-6-7-13-15(17(11)21)12-10-14(22-2)18(23-3)19(24-4)16(12)20(25-5)26-13/h6,10,13,15,17,20H,7-9H2,1-5H3/t13-,15-,17-,20+/m1/s1
• InChI Key: LPEKOSCSUJGQQB-PCFVDWANSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇NO₅
• Molecular Weight: 361.40 g/mol
• Exact Mass: 361.18892296 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 1.70

Synonyms

• CHEMBL2208205

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	98.74%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.72%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.27%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.21%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	89.89%	83.82%
CHEMBL4208	P20618	Proteasome component C5	89.56%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	89.00%	96.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.00%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.70%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.03%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.82%	91.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.74%	97.31%
CHEMBL2535	P11166	Glucose transporter	84.71%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.90%	89.50%
CHEMBL261	P00915	Carbonic anhydrase I	83.19%	96.76%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.48%	92.94%
CHEMBL5747	Q92793	CREB-binding protein	82.24%	95.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.54%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.12%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.09%	89.62%
CHEMBL2056	P21728	Dopamine D1 receptor	80.53%	91.00%
CHEMBL3820	P35557	Hexokinase type IV	80.50%	91.96%

Plants that contains it

• Zephyranthes candida

Cross-Links

• PubChem: 71459807
• LOTUS: LTS0160001
• wikiData: Q105155133