Alantrypinone

Details

• Internal ID: 1c0cb66d-ce8e-4e16-98ec-4c40ea0ee51b
• Taxonomy: Organoheterocyclic compounds > Pyridopyrimidines
• IUPAC Name: (1'R,3R,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
• SMILES (Canonical): CC12C3=NC4=CC=CC=C4C(=O)N3C(CC15C6=CC=CC=C6NC5=O)C(=O)N2
• SMILES (Isomeric): C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@@]15C6=CC=CC=C6NC5=O)C(=O)N2
• InChI: InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20+,21+/m1/s1
• InChI Key: COXWNIZQNAMTQL-NQERJWCQSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₆N₄O₃
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12224039 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 0.80

Synonyms

• 212911-06-3
• DTXSID70891846
• Q63392384
• (1'R,3R,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
• (1'S,3S,12'S)-12'-Methyl-3'H,15'H-spiro[indole-3,13'-[2,10,16]triazatetracyclo[10.2.2.02,11.04,9]hexadeca[4,6,8,10]tetraene]-2,3',15'(1H)-trione

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
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.41%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.67%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.09%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.29%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.64%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.79%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.72%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.21%	92.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.94%	94.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.89%	97.64%
CHEMBL4208	P20618	Proteasome component C5	84.19%	90.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.14%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	83.04%	94.75%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.83%	95.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.68%	98.59%

Plants that contains it

• Vepris louisii

Cross-Links

• PubChem: 10666980
• LOTUS: LTS0056927
• wikiData: Q105113101