(4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione

Details

• Internal ID: 15b10361-4624-4e8c-9693-48554f39ff37
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione
• SMILES (Canonical): CC1C(=O)C=CC2=CC3(C(=C(C(=O)O3)C)CC12C)O
• SMILES (Isomeric): C[C@H]1C(=O)C=CC2=C[C@@]3(C(=C(C(=O)O3)C)C[C@]12C)O
• InChI: InChI=1S/C15H16O4/c1-8-11-7-14(3)9(2)12(16)5-4-10(14)6-15(11,18)19-13(8)17/h4-6,9,18H,7H2,1-3H3/t9-,14+,15+/m0/s1
• InChI Key: KCJJMMITMIZHFI-TZTCFGBESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.97%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.33%	90.00%

Plants that contains it

• Ligulariopsis shichuana
• Ziziphus jujuba

Cross-Links

• PubChem: 163049634
• LOTUS: LTS0138622
• wikiData: Q105346704