Guignarlactone A

Details

• Internal ID: 43a6adad-1b5d-4c21-8804-2e0c5017937c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (5S,5aS,11aS)-10-hydroxy-5-methyl-4,5,5a,11a-tetrahydro-3H-oxepino[3,2-b]chromene-2,11-dione
• SMILES (Canonical): CC1CCC(=O)OC2C1OC3=CC=CC(=C3C2=O)O
• SMILES (Isomeric): C[C@H]1CCC(=O)O[C@H]2[C@H]1OC3=CC=CC(=C3C2=O)O
• InChI: InChI=1S/C14H14O5/c1-7-5-6-10(16)19-14-12(17)11-8(15)3-2-4-9(11)18-13(7)14/h2-4,7,13-15H,5-6H2,1H3/t7-,13-,14+/m0/s1
• InChI Key: JAOMWMISXKPYMS-HNWMMTHTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50

Synonyms

• CHEMBL3609686

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	95.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.32%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	90.70%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.91%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.19%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.01%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.28%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.11%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.07%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122187762
• LOTUS: LTS0082060
• wikiData: Q77515975