4-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-3-methoxycarbonyl-3,4-dihydronaphthalene-2-carboxylic acid

Details

• Internal ID: feccc4a3-faee-4340-b18d-3a289c7dec33
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: 4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3-methoxycarbonyl-3,4-dihydronaphthalene-2-carboxylic acid
• SMILES (Canonical): COC(=O)C1C(C2=CC(=C(C=C2C=C1C(=O)O)O)O)C3=CC(=C(C=C3)O)O
• SMILES (Isomeric): COC(=O)C1C(C2=CC(=C(C=C2C=C1C(=O)O)O)O)C3=CC(=C(C=C3)O)O
• InChI: InChI=1S/C19H16O8/c1-27-19(26)17-11(18(24)25)4-9-6-14(22)15(23)7-10(9)16(17)8-2-3-12(20)13(21)5-8/h2-7,16-17,20-23H,1H3,(H,24,25)
• InChI Key: AVJRJNWOJPUZBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₈
• Molecular Weight: 372.30 g/mol
• Exact Mass: 372.08451746 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 1.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.24%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.11%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.49%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	88.18%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.33%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.72%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.37%	99.17%

Plants that contains it

• Pellia epiphylla

Cross-Links

• PubChem: 162857753
• LOTUS: LTS0085105
• wikiData: Q104919588