[(1S,5S,8R,10R,13S)-8-acetyloxy-11-ethyl-5-hydroxy-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

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	4da9e97b-9551-4951-887f-772139a535f1
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name	[(1S,5S,8R,10R,13S)-8-acetyloxy-11-ethyl-5-hydroxy-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(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
SMILES (Isomeric)	CCN1C[C@@]2(CCC([C@]34[C@H]1C(C(C23)OC)[C@]5(CC([C@]6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)COC
InChI	InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30?,32+,33+,34-,35+/m1/s1
InChI Key	GAZDXIGXYWVWQX-MRRNIPHUSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₄₉NO₁₀
Molecular Weight	643.80 g/mol
Exact Mass	643.33564676 g/mol
Topological Polar Surface Area (TPSA)	122.00 Å²
XlogP	2.20

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.79%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.13%	86.33%
CHEMBL4208	P20618	Proteasome component C5	94.67%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.59%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.32%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.92%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.08%	92.62%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.05%	93.99%
CHEMBL340	P08684	Cytochrome P450 3A4	88.72%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.76%	92.94%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.70%	81.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.43%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.55%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.87%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.28%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.75%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.23%	97.28%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.58%	94.97%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.46%	96.47%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.83%	94.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aconitum carmichaelii

Aconitum dolichorhynchum