Ajaconine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	f17cb4a0-313a-49fa-b08e-ae11b9d4bb66
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name	(1S,5R,10R,11S,12R,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol
SMILES (Canonical)	CC12CCCC34C1CC(C56C3CC(CC5)C(=C)C6O)OC4N(C2)CCO
SMILES (Isomeric)	C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO
InChI	InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1
InChI Key	RLXRCZIALRMBJR-VRMMQTGXSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₂H₃₃NO₃
Molecular Weight	359.50 g/mol
Exact Mass	359.24604391 g/mol
Topological Polar Surface Area (TPSA)	52.90 Å²
XlogP	2.40

Synonyms

Top

7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol

545-61-9

CHEBI:2523

SCHEMBL8196814

C08656

Q27105702

(1S,5R,10R,11S,12R,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.32%	95.93%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	92.28%	98.46%
CHEMBL237	P41145	Kappa opioid receptor	89.63%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL238	Q01959	Dopamine transporter	87.73%	95.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.53%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.32%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.34%	92.62%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.19%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.31%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.85%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.71%	90.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.10%	93.04%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.06%	93.99%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Delphinium brunonianum

Delphinium delavayi

Delphinium elatum

Delphinium tatsienense