Pseudoakuammigine

Details

• Internal ID: 552412fb-3e53-4943-857d-ca195604ea75
• Taxonomy: Alkaloids and derivatives > Corynanthean-type alkaloids
• IUPAC Name: methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3,5,7-triene-16-carboxylate
• SMILES (Canonical): CC=C1CN2CCC34C5=CC=CC=C5N(C36C2CC1C4(CO6)C(=O)OC)C
• SMILES (Isomeric): C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N([C@@]36[C@@H]2C[C@@H]1[C@@]4(CO6)C(=O)OC)C
• InChI: InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4-/t16-,18-,20-,21-,22+/m0/s1
• InChI Key: HAGBWVNSVWLTKY-ZFWLQQAWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆N₂O₃
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.19434270 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 1.90

Synonyms

• PSEUDOAKUAMMIGINE
• UNII-674R7808HC
• 674R7808HC
• NSC 381082
• NSC-381082
• DEOXYAKUAMMINE
• .OMEGA.-AKUAMMIGINE
• AKOS040744621
• 2H,12H-12A,2,7A-(EPOXYETHANYLYLIDENE)INDOLO(2,3-A)QUINOLIZINE-15-CARBOXYLIC ACID, 3-ETHYLIDENE-1,3,4,6,7,12B-HEXAHYDRO-12-METHYL-, METHYL ESTER, (2S,3E,7AS,12AS,12BS,15R)-

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
CHEMBL240	Q12809	HERG	97.79%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.80%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL5028	O14672	ADAM10	87.41%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.26%	97.14%
CHEMBL4208	P20618	Proteasome component C5	82.02%	90.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.91%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

• Alstonia scholaris
• Hunteria umbellata
• Vinca major

Cross-Links

• PubChem: 90479136
• LOTUS: LTS0143548
• wikiData: Q105024865