rel-(1R,2S)-1-(9,10-Dihydro-1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-2-acridinyl)-1,11-dihydro-5,9-dihydroxy-2-(1-hydroxy-1-methylethyl)-10-methoxy-11-methylfuro[2,3-c]acridin-6(2H)-one

Details

• Internal ID: e5deaad6-4d8d-49cf-b39f-ff1763d946d4
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
• IUPAC Name: (1S,2R)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxoacridin-2-yl)-10-methoxy-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(=C4OC)O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6C)C(=C(C=C7)OC)OC)OC)O
• SMILES (Isomeric): CC(C)([C@H]1[C@@H](C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6C)C(=C(C=C7)OC)OC)OC)O
• InChI: InChI=1S/C37H36N2O11/c1-37(2,45)36-27(25-22(50-36)14-19(41)24-30(25)39(4)28-15(32(24)43)9-11-18(40)34(28)48-7)26-21(47-6)13-17-23(33(26)44)31(42)16-10-12-20(46-5)35(49-8)29(16)38(17)3/h9-14,27,36,40-41,44-45H,1-8H3/t27-,36+/m0/s1
• InChI Key: BDURUBOYNAVRCF-HGGZLQRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₆N₂O₁₁
• Molecular Weight: 684.70 g/mol
• Exact Mass: 684.23190997 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 5.70

Synonyms

• 169055-79-2
• rel-(1R,2S)-1-(9,10-Dihydro-1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-2-acridinyl)-1,11-dihydro-5,9-dihydroxy-2-(1-hydroxy-1-methylethyl)-10-methoxy-11-methylfuro[2,3-c]acridin-6(2H)-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
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.15%	89.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	96.99%	80.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.95%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.33%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.66%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	94.15%	89.62%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.65%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.04%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.29%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.88%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.20%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.80%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.45%	97.25%
CHEMBL2535	P11166	Glucose transporter	83.93%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.65%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.30%	95.78%
CHEMBL217	P14416	Dopamine D2 receptor	82.12%	95.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.37%	92.62%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.32%	94.42%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.50%	95.71%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	80.33%	95.39%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%

Plants that contains it

• Citrus maxima

Cross-Links

• PubChem: 10462255
• LOTUS: LTS0080348
• wikiData: Q104924754