5-Hydroxy-2,2,7-trimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylic acid

Details

• Internal ID: 4a09a549-8cff-47c0-b311-19e95edb8666
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 5-hydroxy-2,2,7-trimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylic acid
• SMILES (Canonical): CC1=C(C2=C(C=CC(O2)(C)C)C(=C1C(=O)O)O)CC=C(C)C
• SMILES (Isomeric): CC1=C(C2=C(C=CC(O2)(C)C)C(=C1C(=O)O)O)CC=C(C)C
• InChI: InChI=1S/C18H22O4/c1-10(2)6-7-12-11(3)14(17(20)21)15(19)13-8-9-18(4,5)22-16(12)13/h6,8-9,19H,7H2,1-5H3,(H,20,21)
• InChI Key: KJOJYFCUXCOZGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.90

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	97.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.00%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.60%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.80%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.91%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.52%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.51%	95.56%

Plants that contains it

• Peperomia serpens

Cross-Links

• PubChem: 16091957
• LOTUS: LTS0185215
• wikiData: Q105141902