[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]amino]benzoate

Details

• Internal ID: 0d7c008f-1083-4e5f-a9c7-8345b8e77b07
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]amino]benzoate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)OC
• 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)OC)COC(=O)C7=CC=CC=C7NC(=O)[C@H](C)CC(=O)OC
• InChI: InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-32(42)20(2)15-27(41)48-5)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)49-6)38(45,34(37)40)31(50-7)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,42)/t20-,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1
• InChI Key: JCUPDVBWNHFOAD-RBTYOVNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₄N₂O₁₁
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.37276054 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 1.70

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	99.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.48%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.01%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.76%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.23%	93.03%
CHEMBL226	P30542	Adenosine A1 receptor	91.55%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.49%	96.38%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.45%	92.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.62%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	89.69%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.24%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.75%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.64%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.52%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.22%	99.23%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.74%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.41%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.36%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.96%	95.89%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.94%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.51%	100.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.34%	88.42%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.16%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.93%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.59%	92.62%
CHEMBL5028	O14672	ADAM10	81.65%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.36%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.79%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%

Plants that contains it

• Delphinium andersonii
• Delphinium delavayi
• Delphinium dissectum
• Delphinium grandiflorum var. fangshanense

Cross-Links

• PubChem: 162849282
• LOTUS: LTS0095257
• wikiData: Q105125127