(1aS,2R,5R,6S,7S,7aR)-2,6,7-trihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one

Details

• Internal ID: 0d2a22e3-923e-43d4-8815-94edfd509d06
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1aS,2R,5R,6S,7S,7aR)-2,6,7-trihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
• InChI: InChI=1S/C12H16O6/c1-2-3-4-7(13)5-6(12(16)17-4)9(15)11-10(18-11)8(5)14/h4,7-11,13-15H,2-3H2,1H3/t4-,7-,8+,9-,10-,11+/m1/s1
• InChI Key: XWZMFFQRQZVHBH-LRWDJPJQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₆
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.09468823 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: -1.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.72%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.11%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.11%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.92%	90.17%

Plants that contains it

• Laurus azorica

Cross-Links

• PubChem: 162940233
• LOTUS: LTS0041772
• wikiData: Q105343901