Leukoefdin

Details

• Internal ID: 7fcbb14f-c5fd-45a8-ba82-f13237ed0be3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Epigallocatechins
• IUPAC Name: 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O
• InChI: InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H
• InChI Key: ZEACOKJOQLAYTD-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₈
• Molecular Weight: 322.27 g/mol
• Exact Mass: 322.06886740 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 0.00

Synonyms

• Leukoephdin
• Leucodelphinidin
• 491-52-1
• Leucoanthocyanidin
• 2-(3,4,5-Trihydroxyphenyl)chromane-3,4,5,7-tetraol
• flavan-3,3',4,4',5,5',7-heptol
• 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
• 12764-74-8
• SCHEMBL15544180
• CHEBI:71216
• DTXSID80925924
• ZEACOKJOQLAYTD-UHFFFAOYSA-N
• XL162108
• 3,4,5,7,3',4',5'-heptahydroxyflavan
• 5,7,3',4',5'-Pentahydroxyflavan-3,4-diol
• 2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol
• Q27139451
• 2H-1-Benzopyran-3,4,5,7-tetrol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)- (VAN)

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	98.85%	91.11%
CHEMBL3194	P02766	Transthyretin	92.51%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	91.23%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.02%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.93%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	83.59%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.95%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.34%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.45%	96.12%

Plants that contains it

• Terminalia elliptica

Cross-Links

• PubChem: 3081374
• LOTUS: LTS0176250
• wikiData: Q27139451