ent-Epipeltogynan-4alpha-ol

Details

• Internal ID: 9560b563-e518-4081-9747-4fcdbf75a6bf
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: (6aS,7R,12aS)-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol
• SMILES (Canonical): C1C2=CC(=C(C=C2C3C(O1)C(C4=C(O3)C=C(C=C4)O)O)O)O
• SMILES (Isomeric): C1C2=CC(=C(C=C2[C@H]3[C@@H](O1)[C@@H](C4=C(O3)C=C(C=C4)O)O)O)O
• InChI: InChI=1S/C16H14O6/c17-8-1-2-9-13(4-8)22-15-10-5-12(19)11(18)3-7(10)6-21-16(15)14(9)20/h1-5,14-20H,6H2/t14-,15+,16+/m1/s1
• InChI Key: OPWUVOPHCMWWGJ-PMPSAXMXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.80

Synonyms

• LMPK12020222

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	97.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.03%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.43%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.40%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.48%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.88%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.60%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	80.52%	91.49%

Plants that contains it

• Acacia peuce
• Peltogyne paniculata

Cross-Links

• PubChem: 44257170
• LOTUS: LTS0255073
• wikiData: Q105196620