Fisheacid

Details

• Internal ID: 898c5acd-5d45-495a-a9be-27c1968a8dbb
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids
• IUPAC Name: 3-(3-carboxy-3,4-dihydronaphthalen-2-yl)-1,2-dihydronaphthalene-2-carboxylic acid
• SMILES (Canonical): C1C(C(=CC2=CC=CC=C21)C3=CC4=CC=CC=C4CC3C(=O)O)C(=O)O
• SMILES (Isomeric): C1C(C(=CC2=CC=CC=C21)C3=CC4=CC=CC=C4CC3C(=O)O)C(=O)O
• InChI: InChI=1S/C22H18O4/c23-21(24)19-11-15-7-3-1-5-13(15)9-17(19)18-10-14-6-2-4-8-16(14)12-20(18)22(25)26/h1-10,19-20H,11-12H2,(H,23,24)(H,25,26)
• InChI Key: BXDCWQGAILMPMH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₄
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.30

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	95.37%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.09%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.80%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.75%	94.62%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	87.73%	81.29%
CHEMBL2581	P07339	Cathepsin D	86.60%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.66%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	80.35%	95.62%

Plants that contains it

• Aechmea tillandsioides
• Allium schoenoprasum
• Amelanchier spicata
• Clarkia speciosa
• Cyclamen persicum
• Erythrina addisoniae
• Geranium sylvaticum
• Oenothera affinis
• Oenothera odorata
• Paeonia suffruticosa
• Penstemon palmeri
• Perilla frutescens
• Phaseolus vulgaris
• Puya dyckioides
• Rhododendron simsii
• Sambucus canadensis
• Vigna vexillata

Cross-Links

• PubChem: 139583718
• LOTUS: LTS0259506
• wikiData: Q27139669