[(1S,2S,3S,4S,5S,6S,8S,9S,10S,13R,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate

Details

• Internal ID: 5abe2616-8840-4732-89bb-94572d43cbc4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: [(1S,2S,3S,4S,5S,6S,8S,9S,10S,13R,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
• SMILES (Isomeric): CCN1C[C@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@@H]31)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
• InChI: InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22-,23+,24-,25-,26-,27-,29-,30-,31-,32-/m0/s1
• InChI Key: NWBWCXBPKTTZNQ-RCLWWGKTSA-N
• Popularity: 77 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄N₂O₈
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.30976637 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 1.60

Synonyms

• 32854-75-4

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	99.01%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.89%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.21%	92.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.19%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.59%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.11%	90.17%
CHEMBL1914	P06276	Butyrylcholinesterase	88.96%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.01%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.40%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.34%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.15%	93.00%
CHEMBL2535	P11166	Glucose transporter	84.84%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.22%	86.33%
CHEMBL256	P0DMS8	Adenosine A3 receptor	80.78%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.61%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.58%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.55%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.37%	91.07%

Plants that contains it

• Aconitum barbatum
• Aconitum laeve
• Aconitum leucostomum
• Aconitum nasutum
• Aconitum orientale
• Aconitum septentrionale
• Aconitum sinomontanum
• Delphinium winklerianum

Cross-Links

• PubChem: 134688676
• LOTUS: LTS0248158
• wikiData: Q104253135