[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-16-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Details

• Internal ID: 37c2d368-b990-4565-8b4c-dcf0194b4411
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-16-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC)O)COC
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)C)OC)O)COC
• InChI: InChI=1S/C28H43NO8/c1-7-29-12-26(13-33-4)9-8-19(32)28-17-10-16-18(34-5)11-27(37-15(3)31,20(17)22(16)36-14(2)30)21(25(28)29)23(35-6)24(26)28/h16-25,32H,7-13H2,1-6H3/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26+,27-,28+/m1/s1
• InChI Key: HRNMOJZLZGYPOJ-BJWNYVHPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₃NO₈
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.29886733 g/mol
• Topological Polar Surface Area (TPSA): 104.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.45%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.39%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.07%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	95.63%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.93%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	90.68%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	90.42%	83.82%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.16%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.72%	97.09%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	89.49%	98.99%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	87.83%	95.52%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.42%	97.28%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.40%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.10%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.03%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.45%	100.00%
CHEMBL204	P00734	Thrombin	86.25%	96.01%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.05%	95.50%
CHEMBL2581	P07339	Cathepsin D	85.82%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.58%	93.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.01%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.75%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	84.38%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.34%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.08%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.74%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.71%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.69%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.48%	91.03%
CHEMBL1871	P10275	Androgen Receptor	82.35%	96.43%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.31%	94.08%
CHEMBL5255	O00206	Toll-like receptor 4	81.34%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.05%	92.86%

Plants that contains it

• Delphinium pictum
• Delphinium staphisagria

Cross-Links

• PubChem: 97032085
• LOTUS: LTS0247295
• wikiData: Q104397714