3-Hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-h]chromen-8-one

Details

• Internal ID: 554b7516-c77a-4f6f-b04a-baad0feca94c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: 3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-h]chromen-8-one
• SMILES (Canonical): CC(C)(C1C(C2=C(O1)C3=C(C=C2)C=CC(=O)O3)O)O
• SMILES (Isomeric): CC(C)(C1C(C2=C(O1)C3=C(C=C2)C=CC(=O)O3)O)O
• InChI: InChI=1S/C14H14O5/c1-14(2,17)13-10(16)8-5-3-7-4-6-9(15)18-11(7)12(8)19-13/h3-6,10,13,16-17H,1-2H3
• InChI Key: VBDFUJXIIOBMRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.40

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
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.45%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.37%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.64%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.64%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.12%	100.00%

Plants that contains it

• Euonymus hamiltonianus

Cross-Links

• PubChem: 162847084
• LOTUS: LTS0181969
• wikiData: Q105283175