Murrayamine-B

Details

• Internal ID: 552f15c9-7e4e-486e-9b7d-26c2847c9359
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 10-methoxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole
• SMILES (Canonical): CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC=C4OC
• SMILES (Isomeric): CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC=C4OC
• InChI: InChI=1S/C24H27NO2/c1-15(2)8-7-12-24(4)13-11-18-21-19(14-16(3)23(18)27-24)17-9-6-10-20(26-5)22(17)25-21/h6,8-11,13-14,25H,7,12H2,1-5H3
• InChI Key: PCARJFWVFUEFLY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₇NO₂
• Molecular Weight: 361.50 g/mol
• Exact Mass: 361.204179104 g/mol
• Topological Polar Surface Area (TPSA): 34.20 Ų
• XlogP: 6.60

Synonyms

• Murrayamine-B
• CHEMBL2323763

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	98.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.42%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	93.91%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.45%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.39%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL2535	P11166	Glucose transporter	91.36%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.33%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.13%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	89.23%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.00%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.51%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.57%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	87.07%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.06%	92.62%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.69%	96.39%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.04%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.75%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	82.79%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.31%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.00%	89.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.81%	95.56%

Plants that contains it

• Murraya euchrestifolia
• Murraya koenigii

Cross-Links

• PubChem: 14892675
• NPASS: NPC470930
• ChEMBL: CHEMBL2323763
• LOTUS: LTS0178185
• wikiData: Q105205570