[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-11-formyl-5,7-dihydroxy-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: e2cbf043-e402-4d49-9dd6-81a610eacfa2
• 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)-8,14-diacetyloxy-11-formyl-5,7-dihydroxy-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): CC(=O)OC1CC(C23C4CC5(C(C4C(C6C2N(CC1(C3C6OC)COC)C=O)(C(C5OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)OC
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]([C@]23[C@@H]4C[C@]5([C@@H]([C@@H]4[C@@]([C@@H]6[C@H]2N(C[C@]1([C@H]3[C@H]6OC)COC)C=O)([C@H]([C@@H]5OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)OC
• InChI: InChI=1S/C35H45NO13/c1-17(38)47-21-12-22(44-4)34-20-13-33(42)29(48-31(41)19-10-8-7-9-11-19)23(20)35(49-18(2)39,28(40)30(33)46-6)24-25(45-5)26(34)32(21,15-43-3)14-36(16-37)27(24)34/h7-11,16,20-30,40,42H,12-15H2,1-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34+,35-/m1/s1
• InChI Key: QSNHKFCFZIWIHZ-DMCHUPBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₅NO₁₃
• Molecular Weight: 687.70 g/mol
• Exact Mass: 687.28909049 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 0.00

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	99.13%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.32%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.18%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	95.67%	94.08%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.87%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.19%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.39%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL5028	O14672	ADAM10	88.15%	97.50%
CHEMBL4208	P20618	Proteasome component C5	87.45%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.42%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.63%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.35%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.12%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	85.79%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.04%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.34%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.99%	92.62%
CHEMBL2535	P11166	Glucose transporter	80.74%	98.75%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.55%	94.97%

Plants that contains it

• Aconitum brachypodum

Cross-Links

• PubChem: 101508067
• LOTUS: LTS0094195
• wikiData: Q105227157