Delavaconitine

Details

• Internal ID: ef6a4222-2b2c-4481-9a2e-866533321b4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: (11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate
• InChI: InChI=1S/C29H39NO6/c1-4-30-15-17-10-11-21(34-2)29-18(17)12-19(24(29)30)27(32)14-22(35-3)28(33)13-20(29)23(27)25(28)36-26(31)16-8-6-5-7-9-16/h5-9,17-25,32-33H,4,10-15H2,1-3H3
• InChI Key: HPXCSFGRIIAHER-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₉NO₆
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.27773796 g/mol
• Topological Polar Surface Area (TPSA): 88.50 Ų
• XlogP: 2.40

Synonyms

• 1356-52-1
• BRN 4279438
• 20-ethyl-8,13-dihydroxy-1,16-dimethoxyaconitan-14-yl benzoate
• DTXSID20929082
• 1,16-beta-Dimethoxy-20-ethylaconitane-8,13,14-alpha-triol 14-benzoate
• Aconitane-8,13,14-triol, 1,16-dimethoxy-20-ethyl-, 14-benzoate, (1-alpha,14-alpha,16-beta)-

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	98.98%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.17%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.70%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.40%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.55%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.08%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.93%	85.14%
CHEMBL2535	P11166	Glucose transporter	86.24%	98.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.77%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.73%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.73%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.50%	93.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.90%	91.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.55%	82.69%
CHEMBL5028	O14672	ADAM10	80.93%	97.50%

Plants that contains it

• Aconitum contortum
• Aconitum toxicum

Cross-Links

• PubChem: 121441
• LOTUS: LTS0123260
• wikiData: Q82903922