[(2S,3S,5R,8R,13S,17S)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Details

• Internal ID: bad0cadf-edf1-423c-8ca9-e6b9db1a7779
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(2S,3S,5R,8R,13S,17S)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
• SMILES (Isomeric): CCN1C[C@@]2(CCC(C34[C@H]2C(C(C31)[C@]5(CC([C@H]6C[C@H]4[C@H]5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
• InChI: InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23+,24?,25?,26+,27?,28?,29?,30+,31?,33+,34-,35?/m1/s1
• InChI Key: LYUPEIXJYAJCHL-RRJUMKPBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₉NO₉
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.34073214 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.30

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	99.62%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.62%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.27%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.64%	86.33%
CHEMBL4208	P20618	Proteasome component C5	93.27%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.90%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.31%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.52%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.15%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.99%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.85%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.32%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.92%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.83%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.81%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.42%	85.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.18%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.69%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.16%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.31%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.96%	94.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.99%	94.97%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.77%	97.21%
CHEMBL3820	P35557	Hexokinase type IV	80.61%	91.96%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.52%	94.08%

Plants that contains it

• Aconitum carmichaelii
• Aconitum forrestii
• Aconitum hemsleyanum
• Aconitum transsectum

Cross-Links

• PubChem: 138114719
• LOTUS: LTS0128384
• wikiData: Q104393779