[(1S,2R,3R,4R,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-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: e7ea8c8a-f33a-4572-9d70-e94abf98ab21
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-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(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC
• SMILES (Isomeric): CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC
• InChI: InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33-,34-,35+/m1/s1
• InChI Key: LLEMSCWAKNQHHA-KIXTXXQVSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₉NO₁₁
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.33056138 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 1.20

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	99.64%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.80%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.80%	85.14%
CHEMBL4208	P20618	Proteasome component C5	96.30%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.81%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.10%	81.11%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.37%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.32%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.89%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.96%	94.08%
CHEMBL340	P08684	Cytochrome P450 3A4	87.89%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.57%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.85%	92.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.66%	87.67%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.61%	97.28%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.47%	94.97%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.98%	92.94%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.60%	90.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.39%	96.90%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.88%	91.11%

Plants that contains it

• Aconitum dolichorhynchum
• Aconitum forrestii
• Aconitum geniculatum
• Aconitum hemsleyanum
• Aconitum legendrei
• Aconitum transsectum
• Aconitum vilmorinianum

Cross-Links

• PubChem: 134715408
• LOTUS: LTS0210854
• wikiData: Q104393775