5|A-Carboxytetrahydroalstonine

Details

• Internal ID: dadf567d-955a-4788-8f9c-3f5907643ab8
• Taxonomy: Alkaloids and derivatives > Yohimbine alkaloids
• IUPAC Name: (1S,12S,15S,16S,20S)-19-methoxycarbonyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid
• SMILES (Canonical): CC1C2CN3C(CC2C(=CO1)C(=O)OC)C4=C(CC3C(=O)O)C5=CC=CC=C5N4
• SMILES (Isomeric): C[C@H]1[C@@H]2CN3[C@@H](C[C@@H]2C(=CO1)C(=O)OC)C4=C(C[C@H]3C(=O)O)C5=CC=CC=C5N4
• InChI: InChI=1S/C22H24N2O5/c1-11-15-9-24-18(7-13(15)16(10-29-11)22(27)28-2)20-14(8-19(24)21(25)26)12-5-3-4-6-17(12)23-20/h3-6,10-11,13,15,18-19,23H,7-9H2,1-2H3,(H,25,26)/t11-,13-,15-,18-,19-/m0/s1
• InChI Key: KLVJWWMEDXWHEI-UNPMYHOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄N₂O₅
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.16852187 g/mol
• Topological Polar Surface Area (TPSA): 91.90 Ų
• XlogP: 0.10

Synonyms

• 53938-11-7

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	97.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.97%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	90.66%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.44%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL5028	O14672	ADAM10	88.37%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.70%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.56%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.92%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.83%	94.08%
CHEMBL2535	P11166	Glucose transporter	81.01%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.29%	86.33%

Plants that contains it

• Adina eurhyncha

Cross-Links

• PubChem: 137347447
• LOTUS: LTS0095902
• wikiData: Q105142834