Talaroenamine C

Details

• Internal ID: 0d965096-a2e1-4758-89c2-289c54627bcf
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: (2R)-2-hydroxy-6-[[2-(hydroxymethyl)phenyl]methylimino]-2,5-dimethylcyclohex-4-ene-1,3-dione
• SMILES (Canonical): CC1=CC(=O)C(C(=O)C1=NCC2=CC=CC=C2CO)(C)O
• SMILES (Isomeric): CC1=CC(=O)[C@@](C(=O)C1=NCC2=CC=CC=C2CO)(C)O
• InChI: InChI=1S/C16H17NO4/c1-10-7-13(19)16(2,21)15(20)14(10)17-8-11-5-3-4-6-12(11)9-18/h3-7,18,21H,8-9H2,1-2H3/t16-/m1/s1
• InChI Key: ZYTUOAHIYZBOHX-MRXNPFEDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇NO₄
• Molecular Weight: 287.31 g/mol
• Exact Mass: 287.11575802 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.40

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	98.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.95%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	92.00%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.80%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.24%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.16%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.33%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.41%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583968
• LOTUS: LTS0209036
• wikiData: Q75069952