Inuline

Details

• Internal ID: 3db11365-682d-4f2e-bc37-1775741e6934
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (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-aminobenzoate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
• SMILES (Isomeric): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
• InChI: InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3
• InChI Key: NNDHDYDFEDRMGH-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆N₂O₈
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.32541643 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 1.50

Synonyms

• MLS000324914
• SMR000163714
• Inuline
• Anthraniloyllycoctonine
• (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1~2,5~.0~1,10~.0~3,8~.0~13,17~]nonadec-13-yl)methyl 2-aminobenzoate
• Opera_ID_1925
• CHEMBL1499239
• CHEBI:182381
• HMS2387M14
• AKOS040733964
• NCGC00247194-01
• AB00515443-09
• (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-aminobenzoate

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	79.4 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.69%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.82%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	97.47%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.30%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.23%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.35%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.38%	82.69%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.18%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.57%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.18%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.92%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.29%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.18%	93.03%
CHEMBL5028	O14672	ADAM10	81.36%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.87%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.13%	100.00%

Plants that contains it

• Delphinium barbeyi
• Delphinium delavayi
• Inula royleana

Cross-Links

• PubChem: 3800367
• LOTUS: LTS0149624
• wikiData: Q105182082