Kondelfin

Details

• Internal ID: fb7d7875-16b3-44f5-a8a3-cf0b39a7ca5f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)COC
• SMILES (Isomeric): CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)COC
• InChI: InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3
• InChI Key: ZEBMMHUDQRRILP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₉NO₆
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27773796 g/mol
• Topological Polar Surface Area (TPSA): 88.50 Ų
• XlogP: 1.00

Synonyms

• Kondelfin
• Coldephnine
• 7633-69-4
• Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, 14-acetate, (1alpha,14alpha,16beta)-
• EINECS 231-562-7
• NSC76024

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	98.99%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.85%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.67%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.94%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.42%	94.45%
CHEMBL204	P00734	Thrombin	90.73%	96.01%
CHEMBL340	P08684	Cytochrome P450 3A4	90.41%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.17%	98.95%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	88.04%	98.99%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.96%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.67%	97.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.31%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	87.06%	90.17%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	86.97%	95.52%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.37%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.15%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.64%	92.94%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.38%	97.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.96%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.88%	96.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.70%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.12%	93.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.09%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.77%	95.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.90%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.84%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.41%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.27%	92.50%

Plants that contains it

• Aconitum cochleare
• Aconitum coreanum
• Delphinium bicolor
• Delphinium nuttallianum
• Delphinium roylei
• Delphinium uncinatum

Cross-Links

• PubChem: 93054
• LOTUS: LTS0174889
• wikiData: Q105373061