Delavaine B

Details

• Internal ID: daa35d17-9b2f-43a7-a292-9a39fd8c9342
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(3R,4S,6S,8R,9S,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-[(4-methoxy-3-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)CC(C)C(=O)OC
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H](C6CC4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)OC
• InChI: InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-27(41)15-20(2)32(42)50-7)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)48-5)38(45,34(37)40)31(49-6)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,41)/t20?,22?,23?,25-,26-,28+,29-,30+,31-,34?,35-,36+,37?,38+/m0/s1
• InChI Key: VVIAIZXJXAAIDF-XFMQUBAGSA-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

• 109314-15-0
• Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-((4-methoxy-3-methyl-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-, (1alpha,6beta,14alpha,16beta)-

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	99.50%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.15%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.03%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.82%	97.09%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	92.58%	92.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.35%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.79%	96.38%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.11%	93.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.80%	89.62%
CHEMBL226	P30542	Adenosine A1 receptor	89.75%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.28%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.03%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.70%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.16%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.73%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.08%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.95%	97.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.31%	92.62%
CHEMBL2535	P11166	Glucose transporter	84.19%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.94%	96.67%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.75%	91.65%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.14%	91.07%
CHEMBL5028	O14672	ADAM10	81.53%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.64%	96.47%

Plants that contains it

• Delphinium delavayi
• Delphinium dissectum
• Delphinium grandiflorum var. fangshanense
• Delphinium omeiense
• Delphinium potaninii

Cross-Links

• PubChem: 133065623
• LOTUS: LTS0074167
• wikiData: Q105297676