8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-(3-methylbut-2-enoxy)chromen-2-one

Details

• Internal ID: 90f3b032-7f4c-48dd-b670-27d5c6f5aa6d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-(3-methylbut-2-enoxy)chromen-2-one
• SMILES (Canonical): CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)CC(C(C)(C)O)O)C
• SMILES (Isomeric): CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)C[C@@H](C(C)(C)O)O)C
• InChI: InChI=1S/C19H24O5/c1-12(2)9-10-23-15-7-5-13-6-8-17(21)24-18(13)14(15)11-16(20)19(3,4)22/h5-9,16,20,22H,10-11H2,1-4H3/t16-/m0/s1
• InChI Key: UZPHFSSGJMLBAY-INIZCTEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.00

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
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.16%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.03%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.53%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.11%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.80%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.86%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.24%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.65%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.15%	99.23%

Plants that contains it

• Clausena anisata

Cross-Links

• PubChem: 163091088
• LOTUS: LTS0085540
• wikiData: Q105282382