(2R,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

Details

• Internal ID: 88e7376d-8b8f-411f-871c-4c055f4284ad
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (2R,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC(=C)C1C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): CC(=C)[C@@H]1[C@@H](C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H12O4/c1-7(2)14-13(18)10-11(16)8-5-3-4-6-9(8)12(17)15(10)19-14/h3-6,13-14,18H,1H2,2H3/t13-,14-/m1/s1
• InChI Key: XLBAEJKIEVPOMT-ZIAGYGMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.90

Synonyms

There are no found synonyms.

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
CHEMBL1951	P21397	Monoamine oxidase A	98.52%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.95%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.15%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.59%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.27%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.41%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.95%	93.03%

Plants that contains it

• Newbouldia laevis
• Radermachera sinica

Cross-Links

• PubChem: 102428322
• LOTUS: LTS0039405
• wikiData: Q105329856