Flavan-3,3',4',5,5',7-hexol

Details

• Internal ID: d781c0df-cae1-4139-886a-8d97194551ff
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Epigallocatechins
• IUPAC Name: 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES (Canonical): C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
• SMILES (Isomeric): C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
• InChI: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2
• InChI Key: XMOCLSLCDHWDHP-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₇
• Molecular Weight: 306.27 g/mol
• Exact Mass: 306.07395278 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 0.00

Synonyms

• CHEMBL404845
• flavan-3,3',4',5,5',7-hexol
• 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• NSC674038
• NSC674039
• Epigallocatechin;EGC;L-Epigallocatechin
• Flavanol base + 5O
• SCHEMBL1972940
• (2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
• BDBM50486889
• AKOS032947774
• 3,5,7,3',4',5'-Hexahydroxyflavan
• NCGC00095541-01
• FT-0604391
• FT-0604423
• FT-0626602
• FT-0770916
• 2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol
• Gallocatechol; (+)-gallocatechol; D-Gallocatechin;
• Q27139454
• CCD3AC6F-06C0-43D8-94C8-58130D45DFA9
• B0005-189018
• 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-

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	99.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	87.30%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.60%	89.00%
CHEMBL3194	P02766	Transthyretin	86.03%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.25%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.45%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.94%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	82.34%	94.73%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.55%	96.37%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%

Plants that contains it

• Acacia decurrens
• Alhagi sparsifolia
• Archidendron jiringa
• Berchemia formosana
• Betula pendula
• Camellia sinensis
• Caragana spinosa
• Casuarina equisetifolia
• Celastrus flagellaris
• Chrysophyllum cainito
• Cistus × incanus
• Croton lechleri
• Cycas circinalis
• Dicranopteris pedata
• Diospyros kaki
• Distylium racemosum
• Ekebergia capensis
• Elephantorrhiza goetzei
• Entada phaseoloides
• Eucalyptus ovata
• Eugenia brasiliensis
• Eugenia uniflora
• Excoecaria agallocha
• Gossypium hirsutum
• Hippophae rhamnoides
• Kandelia candel
• Larix kaempferi
• Leptarrhena pyrolifolia
• Limonium gmelinii
• Limonium sinense
• Lotus corniculatus
• Lotus pedunculatus
• Lotus tenuis
• Mallotus nudiflorus
• Manilkara zapota
• Phyllanthus amarus
• Phyllanthus emblica
• Phyllanthus niruri
• Phyllanthus reticulatus
• Pinus sylvestris
• Pistacia weinmannifolia
• Platanus orientalis
• Platycarya strobilacea
• Potentilla erecta
• Psidium guajava
• Pteroxygonum giraldii
• Quercus acutissima
• Quercus dentata
• Quercus robur
• Rhodiola rosea
• Rhodiola semenovii
• Salacia chinensis
• Vachellia pennatula
• Vicia faba
• Vitis vinifera
• Ziziphus jujuba

Cross-Links

• PubChem: 1249
• LOTUS: LTS0175767
• wikiData: Q27139454