Glaucedine

Details

• Internal ID: 338798f6-b34f-4e2a-b378-b669cebfb8f1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC)CC)OC)O)O
• SMILES (Isomeric): CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC)CC)OC)O)O
• InChI: InChI=1S/C30H49NO8/c1-8-16(3)25(32)39-22-17-12-18-21(22)28(33,13-19(17)36-5)30(34)24(38-7)23-27(15-35-4)11-10-20(37-6)29(18,23)26(30)31(9-2)14-27/h16-24,26,33-34H,8-15H2,1-7H3
• InChI Key: CKXXSHYXJATMHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₉NO₈
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.34581752 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.40

Synonyms

• 78039-66-4
• Aconitane-7,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,14-((2S)-2-methylbutanoate), (1alpha,6beta,14alpha,16beta)-
• DTXSID30999291
• 20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 2-methylbutanoate

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.71%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.59%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.32%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.38%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.59%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.14%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.16%	96.61%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	90.28%	95.36%
CHEMBL340	P08684	Cytochrome P450 3A4	89.35%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	88.04%	98.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.84%	92.62%
CHEMBL4302	P08183	P-glycoprotein 1	87.43%	92.98%
CHEMBL2996	Q05655	Protein kinase C delta	86.87%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.65%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.62%	97.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.08%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	86.07%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.21%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	84.54%	90.17%
CHEMBL2581	P07339	Cathepsin D	84.22%	98.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.99%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.73%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.60%	97.28%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.53%	93.03%
CHEMBL5255	O00206	Toll-like receptor 4	82.86%	92.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.57%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.54%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.53%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.33%	96.95%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.71%	92.78%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.44%	96.77%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.28%	89.62%

Plants that contains it

• Delphinium glaucescens

Cross-Links

• PubChem: 157147
• LOTUS: LTS0153960
• wikiData: Q82992244