Epiphyllic acid

Details

• Internal ID: d41d85f5-316c-4dbe-8488-ec99865cd09f
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: (1R,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid
• SMILES (Canonical): C1=CC(=C(C=C1C2C(C(=CC3=CC(=C(C=C23)O)O)C(=O)O)C(=O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1[C@H]2[C@@H](C(=CC3=CC(=C(C=C23)O)O)C(=O)O)C(=O)O)O)O
• InChI: InChI=1S/C18H14O8/c19-11-2-1-7(4-12(11)20)15-9-6-14(22)13(21)5-8(9)3-10(17(23)24)16(15)18(25)26/h1-6,15-16,19-22H,(H,23,24)(H,25,26)/t15-,16-/m1/s1
• InChI Key: WJMFXQBNYLYADA-HZPDHXFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₈
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.06886740 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 1.50

Synonyms

• CHEMBL172933
• DTXSID40904230
• 152367-34-5

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	98.77%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.27%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.75%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL3194	P02766	Transthyretin	88.13%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.93%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.60%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.31%	97.09%

Plants that contains it

• Bazzania trilobata
• Chiloscyphus polyanthos
• Lepicolea ochroleuca
• Lepidozia incurvata
• Lophocolea heterophylla

Cross-Links

• PubChem: 44383640
• LOTUS: LTS0120911
• wikiData: Q82873475