1-Hydroxyrutacridone epoxide

Details

• Internal ID: 2f16b4db-51fe-4e51-9fe8-749ec86538a7
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
• IUPAC Name: 1,5-dihydroxy-11-methyl-2-(2-methyloxiran-2-yl)-1,2-dihydrofuro[2,3-c]acridin-6-one
• SMILES (Canonical): CC1(CO1)C2C(C3=C(O2)C=C(C4=C3N(C5=CC=CC=C5C4=O)C)O)O
• SMILES (Isomeric): CC1(CO1)C2C(C3=C(O2)C=C(C4=C3N(C5=CC=CC=C5C4=O)C)O)O
• InChI: InChI=1S/C19H17NO5/c1-19(8-24-19)18-17(23)14-12(25-18)7-11(21)13-15(14)20(2)10-6-4-3-5-9(10)16(13)22/h3-7,17-18,21,23H,8H2,1-2H3
• InChI Key: JRMIBKXNMDYCPR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇NO₅
• Molecular Weight: 339.30 g/mol
• Exact Mass: 339.11067264 g/mol
• Topological Polar Surface Area (TPSA): 82.50 Ų
• XlogP: 2.10

Synonyms

• CHEBI:174561
• DTXSID401123704
• 1,5-dihydroxy-11-methyl-2-(2-methyloxiran-2-yl)-1,2-dihydrouro[2,3-c]acridin-6-one
• 101330-59-0
• Furo[2,3-c]acridin-6(2H)-one, 1,11-dihydro-1,5-dihydroxy-11-methyl-2-(2-methyloxiranyl)-

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.87%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.71%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.16%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.58%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.84%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.97%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	90.89%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	88.52%	94.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.19%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.32%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.98%	93.40%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	84.47%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.14%	93.65%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.06%	85.11%
CHEMBL2535	P11166	Glucose transporter	80.91%	98.75%

Plants that contains it

• Ruta graveolens

Cross-Links

• PubChem: 131751445
• LOTUS: LTS0165017
• wikiData: Q105133986