Tetrahydrocyperaquinone

Details

• Internal ID: d9573bf5-0182-4f32-8c83-77663c081a6c
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 5-methyl-2-prop-1-en-2-yl-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-4,8-dione
• SMILES (Canonical): CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C
• SMILES (Isomeric): CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C
• InChI: InChI=1S/C14H14O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h7,9H,1,4-5H2,2-3H3
• InChI Key: VUVRVUQZOVPLPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.10

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
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.61%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.47%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.56%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.11%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	81.86%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.63%	93.65%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.61%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.41%	91.19%

Plants that contains it

• Corydalis incisa
• Corydalis pallida
• Corydalis yanhusuo

Cross-Links

• PubChem: 5321848
• NPASS: NPC134386