9-Hydroxy-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione

Details

• Internal ID: 173386e2-27a0-4280-b0e0-e7e2d4da5c49
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 9-hydroxy-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione
• SMILES (Canonical): CC1=C2C(C(C3=C(C(=O)OC3C1)C)O)C(=CC2=O)C
• SMILES (Isomeric): CC1=C2C(C(C3=C(C(=O)OC3C1)C)O)C(=CC2=O)C
• InChI: InChI=1S/C15H16O4/c1-6-4-9(16)11-7(2)5-10-13(14(17)12(6)11)8(3)15(18)19-10/h4,10,12,14,17H,5H2,1-3H3
• InChI Key: ASIVTMRMNHENCL-UHFFFAOYSA-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: -0.10

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.32%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.67%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	80.41%	94.73%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.08%	86.00%

Plants that contains it

• Salvia nubicola

Cross-Links

• PubChem: 73239298
• LOTUS: LTS0128596
• wikiData: Q104917863