Bikhaconitine

Details

• Internal ID: 46d09331-31ee-411d-94da-cb35693b9d6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC
• InChI: InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1
• InChI Key: CYIFGHJXUWZGSW-GRXCUHEDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₁NO₁₁
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.34621144 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 2.20

Synonyms

• 6078-26-8
• Acetylveratroylbikhaconine
• UNII-7QNI6S7YMR
• 7QNI6S7YMR
• [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
• Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1alpha,6alpha,14alpha,16beta)-
• C08664
• CHEBI:3097
• DTXSID20976253
• Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1.alpha.,6.alpha.,14.alpha.,16.beta.)-
• Q27105943
• (1-alpha,6-alpha,14-alpha,16-beta)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,13,14-triol 8-acetate 14-(3,4-dimethoxybenzoate)
• 8-(Acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate

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	99.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.12%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.94%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.38%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	94.54%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.38%	95.89%
CHEMBL4208	P20618	Proteasome component C5	91.48%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.79%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.37%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.66%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.16%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.09%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.09%	97.28%
CHEMBL2535	P11166	Glucose transporter	84.82%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.77%	96.90%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.04%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.21%	100.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.82%	85.49%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.74%	92.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.72%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.60%	97.14%

Plants that contains it

• Aconitum ferox
• Aconitum violaceum

Cross-Links

• PubChem: 441713
• NPASS: NPC115328
• LOTUS: LTS0177707
• wikiData: Q27105943