(2S,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol

Details

• Internal ID: 055b793b-d227-4ffa-8a64-1ad9d8bb56a4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Leucoanthocyanidins
• IUPAC Name: (2S,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
• SMILES (Canonical): C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O
• InChI: InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15-/m0/s1
• InChI Key: FSVMLWOLZHGCQX-KKUMJFAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.70

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
CHEMBL4040	P28482	MAP kinase ERK2	97.86%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL3194	P02766	Transthyretin	91.04%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	89.09%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.86%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.23%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.86%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.92%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.77%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 98620495
• NPASS: NPC116505