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

Details

• Internal ID: c22d35b4-8910-4942-83f3-682d3b8cd0dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC(=O)C)OC)COC
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC(=O)C)OC)COC
• InChI: InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)35-6)27(31,23(26)28)22(21(24)26)36-14(2)29/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+/m1/s1
• InChI Key: BXWPDMXKEZYVBB-NSBGLYBJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₃NO₈
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.29886733 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.00

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	99.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.91%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.92%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.01%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.34%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.79%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.47%	96.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.25%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.23%	96.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.12%	97.28%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.57%	95.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.50%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.28%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.82%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.66%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.65%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.89%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.44%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.25%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.99%	93.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.65%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	81.62%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.37%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	81.29%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.95%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.90%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.88%	91.11%
CHEMBL204	P00734	Thrombin	80.25%	96.01%

Plants that contains it

• Aconitum lycoctonum

Cross-Links

• PubChem: 162871747
• LOTUS: LTS0138008
• wikiData: Q104948673