(1R,10S,12S,13R,14S,16S,17S,18R)-18-acetyloxy-14-methyl-8,15-dioxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid

Details

• Internal ID: a3bb6232-367d-46c6-a285-ac5b5b8f71af
• Taxonomy: Alkaloids and derivatives > Ajmaline-sarpagine alkaloids
• IUPAC Name: (1R,10S,12S,13R,14S,16S,17S,18R)-18-acetyloxy-14-methyl-8,15-dioxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid
• SMILES (Canonical): CC1C(C2CC3[N+]1(C4C2C(C5(C4)C3=[N+](C6=CC=CC=C56)[O-])OC(=O)C)[O-])C(=O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]2C[C@@H]3[N+]1([C@@H]4[C@H]2[C@H]([C@@]5(C4)C3=[N+](C6=CC=CC=C56)[O-])OC(=O)C)[O-])C(=O)O
• InChI: InChI=1S/C21H22N2O6/c1-9-16(20(25)26)11-7-14-18-21(12-5-3-4-6-13(12)22(18)27)8-15(23(9,14)28)17(11)19(21)29-10(2)24/h3-6,9,11,14-17,19H,7-8H2,1-2H3,(H,25,26)/t9-,11+,14-,15-,16-,17-,19+,21+,23?/m0/s1
• InChI Key: BZASEFCQVJQJFJ-HERWDHKLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂N₂O₆
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.14778643 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.46%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.53%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	91.29%	97.53%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.19%	94.08%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.03%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.84%	91.19%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.28%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.80%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.92%	93.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.43%	94.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.42%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.63%	95.50%

Plants that contains it

• Alstonia yunnanensis

Cross-Links

• PubChem: 163194982
• LOTUS: LTS0216980
• wikiData: Q104950318