Irenolone

Details

• Internal ID: 20e4c78b-9b0a-48e0-a9a5-613b316fb57d
• Taxonomy: Benzenoids > Naphthalenes > Phenylnaphthalenes
• IUPAC Name: 2-hydroxy-4-(4-hydroxyphenyl)phenalen-1-one
• SMILES (Canonical): C1=CC2=C3C(=C1)C(=O)C(=CC3=C(C=C2)C4=CC=C(C=C4)O)O
• SMILES (Isomeric): C1=CC2=C3C(=C1)C(=O)C(=CC3=C(C=C2)C4=CC=C(C=C4)O)O
• InChI: InChI=1S/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H
• InChI Key: UQMKPTIDKHEGFW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₂O₃
• Molecular Weight: 288.30 g/mol
• Exact Mass: 288.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.30

Synonyms

• 149184-19-0
• 2-hydroxy-4-(4-hydroxyphenyl)phenalen-1-one
• CHEMBL1164175
• CHEBI:189809
• AKOS004902211
• 2-hydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-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
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.25%	91.49%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	93.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	92.31%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.03%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.94%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.40%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	88.07%	94.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.90%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.52%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.89%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.09%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.09%	93.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.96%	82.69%
CHEMBL1944	P08473	Neprilysin	82.22%	92.63%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.00%	99.15%
CHEMBL1907	P15144	Aminopeptidase N	81.30%	93.31%

Plants that contains it

• Musa × paradisiaca
• Musa acuminata
• Musa balbisiana

Cross-Links

• PubChem: 2754650
• LOTUS: LTS0121517
• wikiData: Q104402330