Citbismine A

Details

• Internal ID: 38b041f7-3240-4829-a88e-323bf747d095
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
• IUPAC Name: 5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10H-acridin-2-yl)-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one
• SMILES (Canonical): CC(C)(C1C(C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6)C(=C(C=C7)OC)OC)OC)O
• SMILES (Isomeric): CC(C)(C1C(C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6)C(=C(C=C7)OC)OC)OC)O
• InChI: InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40)
• InChI Key: FTTSBKFANOKIKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₂N₂O₁₀
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.20569522 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 5.60

Synonyms

• CHEBI:184435
• 2-[5,10-Dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one
• 5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10H-acridin-2-yl)-11-methyl-1,2-dihydrouro[2,3-c]acridin-6-one

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
CHEMBL3192	Q9BY41	Histone deacetylase 8	99.34%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.48%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.77%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.68%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.61%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.81%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.36%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.29%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL213	P08588	Beta-1 adrenergic receptor	92.14%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.94%	97.25%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.89%	80.78%
CHEMBL1951	P21397	Monoamine oxidase A	90.70%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.61%	93.65%
CHEMBL2535	P11166	Glucose transporter	90.14%	98.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.98%	92.68%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.86%	94.73%
CHEMBL217	P14416	Dopamine D2 receptor	84.30%	95.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.87%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.72%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.72%	99.15%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.62%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.54%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.55%	95.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.46%	97.14%

Plants that contains it

• Citrus × aurantium

Cross-Links

• PubChem: 131753020
• LOTUS: LTS0272073
• wikiData: Q105001297