Akiramine

Details

• Internal ID: 83f234b2-de66-4877-96f4-b01d42ecf30f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: [(1R,4S,5S,6S,8R,9S,10S,13S,16S,18S)-11-ethyl-8,16-dihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] acetate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC)OC)O)OC)O)OC(=O)C
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]1[C@@H]([C@H](C23)OC)[C@]5(C[C@@H]([C@@H]6CC4C5[C@H]6OC)OC)O)O)OC(=O)C
• InChI: InChI=1S/C25H39NO7/c1-6-26-11-23(33-12(2)27)8-7-16(28)25-14-9-13-15(30-3)10-24(29,17(14)19(13)31-4)18(22(25)26)20(32-5)21(23)25/h13-22,28-29H,6-11H2,1-5H3/t13-,14?,15-,16-,17?,18+,19-,20+,21?,22-,23+,24+,25+/m0/s1
• InChI Key: MJNRJIIMJUMZJV-BLXLEILTSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₉NO₇
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.27265258 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: 0.30

Synonyms

There are no found synonyms.

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	99.60%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.91%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.06%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.55%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.51%	95.58%
CHEMBL3922	P50579	Methionine aminopeptidase 2	93.39%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.38%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	92.69%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL1871	P10275	Androgen Receptor	88.62%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	88.62%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.10%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.34%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.31%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.61%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.34%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.96%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.94%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.12%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.19%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.80%	90.24%
CHEMBL5028	O14672	ADAM10	80.15%	97.50%

Plants that contains it

• Aconitum kirinense

Cross-Links

• PubChem: 15867700
• LOTUS: LTS0137547
• wikiData: Q105165536