Theanaphthoquinone

Details

• Internal ID: 0bc6593b-a87b-45ba-ad51-000115b51ab8
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavan-3-ols
• IUPAC Name: 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione
• SMILES (Canonical): C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)C(=O)C(=O)C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)C(=O)C(=O)C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O
• InChI: InChI=1S/C28H22O11/c29-11-3-17(31)15-8-21(35)27(38-23(15)5-11)10-1-13-14(7-20(34)26(37)25(13)19(33)2-10)28-22(36)9-16-18(32)4-12(30)6-24(16)39-28/h1-7,21-22,27-33,35-36H,8-9H2/t21-,22-,27-,28-/m1/s1
• InChI Key: GWOPGSNHEXOQEQ-TUJIQRHUSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂O₁₁
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.11621151 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 1.60

Synonyms

• GWOPGSNHEXOQEQ-TUJIQRHUSA-N

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	98.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.58%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.06%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.77%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.09%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.90%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.58%	96.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.55%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.18%	97.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.13%	96.37%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.21%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.16%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.57%	86.33%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 102571925
• LOTUS: LTS0079628
• wikiData: Q105022597