Murrayamine A

Details

• Internal ID: de1cc053-bba1-46ab-8f6d-25f674e0678e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-9-ol
• SMILES (Canonical): CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=CC(=C4)O
• SMILES (Isomeric): CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=CC(=C4)O
• InChI: InChI=1S/C18H17NO2/c1-10-8-14-12-5-4-11(20)9-15(12)19-16(14)13-6-7-18(2,3)21-17(10)13/h4-9,19-20H,1-3H3
• InChI Key: RIEXGJSQJLHVLX-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₂
• Molecular Weight: 279.30 g/mol
• Exact Mass: 279.125928785 g/mol
• Topological Polar Surface Area (TPSA): 45.20 Ų
• XlogP: 4.30

Synonyms

• Mukoenine C
• 134779-17-2
• CHEBI:173988
• DTXSID401209554
• 3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-9-ol
• 3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-9-ol
• 5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11,13,15-heptaen-14-ol

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.72%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.06%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	94.63%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.32%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.19%	91.71%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	89.95%	93.24%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.21%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.99%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	87.20%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.73%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.61%	94.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.42%	89.62%
CHEMBL4208	P20618	Proteasome component C5	84.47%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	82.46%	98.59%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.00%	93.10%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.51%	85.49%
CHEMBL1781	P11387	DNA topoisomerase I	80.94%	97.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.79%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.39%	86.33%

Plants that contains it

• Murraya euchrestifolia
• Murraya koenigii

Cross-Links

• PubChem: 10085008
• LOTUS: LTS0082942
• wikiData: Q104403713