Cassyformin

Details

• Internal ID: 94176e9d-e2e2-46a9-ab56-1807058be1e7
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (E)-3-[(2R,3S)-2-(3,4-dihydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
• SMILES (Canonical): COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)O)C=CC=O
• SMILES (Isomeric): COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O)O)/C=C/C=O
• InChI: InChI=1S/C20H20O7/c1-25-16-9-12(8-15(23)18(16)24)19-14(10-22)13-6-11(4-3-5-21)7-17(26-2)20(13)27-19/h3-9,14,19,22-24H,10H2,1-2H3/b4-3+/t14-,19+/m1/s1
• InChI Key: USSBRSIZHILPBL-MXFOGMGMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.70

Synonyms

• 749917-08-6

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	98.90%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.89%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.31%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.41%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	91.59%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.10%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.37%	86.92%
CHEMBL3194	P02766	Transthyretin	88.07%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.76%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.62%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.66%	95.89%

Plants that contains it

• Cassytha filiformis

Cross-Links

• PubChem: 145709329
• LOTUS: LTS0101688
• wikiData: Q105278498