[(1R,2S,3R,4S,5R,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-2,8-dihydroxy-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Details

• Internal ID: 2ca15796-068f-4792-94ac-8ba858c1ea98
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1R,2S,3R,4S,5R,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-2,8-dihydroxy-6,16-dimethoxy-13-methyl-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(C6CC4(C5C6OC(=O)C)O)OC)O)OC)C
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6OC(=O)C)O)OC)O)OC)C
• InChI: InChI=1S/C25H39NO6/c1-6-26-12-22(3)8-7-18(31-5)25-17(22)9-15(21(25)26)23(28)11-16(30-4)14-10-24(25,29)20(23)19(14)32-13(2)27/h14-21,28-29H,6-12H2,1-5H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,23+,24+,25+/m1/s1
• InChI Key: NETXKASDOZAODV-FBEBZCEISA-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: 1.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.41%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.17%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.33%	94.45%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	89.53%	95.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.23%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.84%	96.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.85%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.94%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.79%	92.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.61%	93.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.57%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.46%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	84.54%	98.99%
CHEMBL5255	O00206	Toll-like receptor 4	84.45%	92.50%
CHEMBL2581	P07339	Cathepsin D	84.27%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.19%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.69%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.50%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.16%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.69%	89.05%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.51%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.45%	94.78%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.83%	93.04%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.77%	91.24%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.39%	95.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.14%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.87%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.85%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.73%	94.42%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.21%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.15%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.10%	95.89%

Plants that contains it

• Aconitum variegatum

Cross-Links

• PubChem: 102511301
• LOTUS: LTS0149539
• wikiData: Q105178197