12-Epiflavamine

Details

• Internal ID: 1f0047d5-3e26-44f2-9ec9-3b67d8c5ba8c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2R,4R,5R,7R,8S,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
• SMILES (Canonical): CC[N+]1(CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C)[O-]
• SMILES (Isomeric): CC[N+]1(C[C@]2(CC[C@@H]([C@]34[C@@H]2C[C@@H]([C@H]31)[C@@]56[C@H]4C[C@H]([C@H](C5)C(=C)[C@H]6O)O)O)C)[O-]
• InChI: InChI=1S/C22H33NO4/c1-4-23(27)10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-,23?/m1/s1
• InChI Key: DEMQJEXKIJFBRD-MDHYEYAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₃NO₄
• Molecular Weight: 375.50 g/mol
• Exact Mass: 375.24095853 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 0.70

Synonyms

• 12-epi-Napelline N-oxide

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	96.46%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.38%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.49%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.88%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	92.58%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.51%	96.95%
CHEMBL1871	P10275	Androgen Receptor	91.78%	96.43%
CHEMBL2996	Q05655	Protein kinase C delta	91.14%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.76%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.05%	94.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.11%	97.21%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.97%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.44%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.95%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.76%	96.90%

Plants that contains it

• Aconitum baicalense

Cross-Links

• PubChem: 163184429
• LOTUS: LTS0195900
• wikiData: Q104977383