Mukoenine B

Details

• Internal ID: 0f62e6ad-3b08-4366-94c4-507eafc863a3
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-9H-carbazole-3-carbaldehyde
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C\CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)/C)C
• InChI: InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11-
• InChI Key: HYKYGURKMDNXGG-WJDWOHSUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅NO₂
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.188529040 g/mol
• Topological Polar Surface Area (TPSA): 53.10 Ų
• XlogP: 6.80

Synonyms

• Mukoenine B
• 3-Formyl-1-geranyl-2-hydroxycarbazole
• 1-(3,7-Dimethyl-2,6-octadienyl)-2-hydroxy-9H-carbazole-3-carboxaldehyde, 9CI

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	99.15%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.84%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.73%	98.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.14%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.55%	92.08%
CHEMBL255	P29275	Adenosine A2b receptor	90.91%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.10%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.02%	89.00%
CHEMBL1781	P11387	DNA topoisomerase I	84.99%	97.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.66%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.81%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.67%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.49%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.18%	94.62%
CHEMBL1829	O15379	Histone deacetylase 3	80.45%	95.00%
CHEMBL2535	P11166	Glucose transporter	80.15%	98.75%

Plants that contains it

• Murraya koenigii

Cross-Links

• PubChem: 131752937
• LOTUS: LTS0134915
• wikiData: Q105035362