[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-11-ethyl-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Details

• Internal ID: 674abd04-052e-49e6-b593-9fe3068c504f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-11-ethyl-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES (Canonical): CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)OC(=O)C)COC
• SMILES (Isomeric): CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)OC(=O)C)COC
• InChI: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(45-17(2)36)13-21(42-4)33-19-14-32(39)28(46-30(38)18-11-9-8-10-12-18)22(19)34(40,27(37)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37,39-40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1
• InChI Key: FIAJCJWCEPHUJF-NPVHKAFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₇NO₁₁
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.31491132 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 0.30

Synonyms

There are no found synonyms.

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	99.56%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.66%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.68%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.10%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.73%	94.08%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.64%	81.11%
CHEMBL4208	P20618	Proteasome component C5	87.98%	90.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.86%	87.16%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.63%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.68%	94.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.06%	87.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.23%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.99%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.77%	95.50%
CHEMBL5028	O14672	ADAM10	82.43%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.91%	95.89%
CHEMBL2535	P11166	Glucose transporter	81.32%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.23%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.64%	83.82%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.24%	97.14%

Plants that contains it

• Aconitum polyschistum

Cross-Links

• PubChem: 162929035
• LOTUS: LTS0139970
• wikiData: Q104995574