2,3-Dihydro-5-hydroxy-6,8,8-trimethyl-2-phenyl-4h-1-benzopyran-4,7(8h)-dione

Details

• Internal ID: 11d16101-033d-455d-8280-25abb576a4dc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: 5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydrochromene-4,7-dione
• SMILES (Canonical): CC1=C(C2=C(C(C1=O)(C)C)OC(CC2=O)C3=CC=CC=C3)O
• SMILES (Isomeric): CC1=C(C2=C(C(C1=O)(C)C)OC(CC2=O)C3=CC=CC=C3)O
• InChI: InChI=1S/C18H18O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-8,13,20H,9H2,1-3H3
• InChI Key: CLTODYVARKMPCT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.70

Synonyms

• SCHEMBL13034006
• CLTODYVARKMPCT-UHFFFAOYSA-N
• 2,3-dihydro-5-hydroxy-6,8,8-trimethyl-2-phenyl-4h-1-benzopyran-4,7(8h)-dione

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	97.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.64%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.57%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.04%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.96%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.68%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.36%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.71%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.39%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	81.00%	94.73%

Plants that contains it

• Campomanesia lineatifolia

Cross-Links

• PubChem: 44399548
• LOTUS: LTS0218540
• wikiData: Q104399001