Erectquione A

Details

• Internal ID: d6916315-023b-4c41-8469-cf21ea4ff330
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)/C)C
• InChI: InChI=1S/C21H28O4/c1-13(2)7-6-8-15(5)10-12-17-18(22)16(11-9-14(3)4)19(23)21(25)20(17)24/h7,9-10,22,24H,6,8,11-12H2,1-5H3/b15-10+
• InChI Key: OXDKRQBRJWYFPA-XNTDXEJSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.80

Synonyms

• 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione

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	93.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	89.46%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.20%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.24%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.00%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.76%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.07%	89.34%

Plants that contains it

• Hypericum erectum

Cross-Links

• PubChem: 636511
• LOTUS: LTS0109857
• wikiData: Q105202534