Garcinisidone A

Details

• Internal ID: 816b2415-075d-48cd-b954-e0758b6b33fa
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,7,9-trihydroxy-3-methoxy-4,8-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3)O)OC)CC=C(C)C)OC2=O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3)O)OC)CC=C(C)C)OC2=O)O)C
• InChI: InChI=1S/C24H26O7/c1-12(2)6-8-14-16(25)10-18-20(21(14)27)24(28)31-23-15(9-7-13(3)4)22(29-5)17(26)11-19(23)30-18/h6-7,10-11,25-27H,8-9H2,1-5H3
• InChI Key: JPVHNMSADPDREY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₇
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.16785316 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 6.20

Synonyms

• garcinisidone-A
• CHEMBL460448
• NSC752808
• NSC-752808

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	99.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.46%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.99%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.71%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.26%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.04%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.77%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.46%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10741092
• LOTUS: LTS0096455
• wikiData: Q105133339