Erypoegin F

ID: ALA1096946

Chembl Id: CHEMBL1096946

PubChem CID: 637289

Max Phase: Preclinical

Molecular Formula: C21H20O5

Molecular Weight: 352.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Erypoegin F | Erypoegin F|CHEMBL1096946|2-(2,4-dihydroxyphenyl)-6-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde|2-(2,4-Dihydroxy-phenyl)-6-methoxy-7-(3-methyl-but-2-enyl)-benzofuran-3-carbaldehyde|2-(2,4-dihydroxyphenyl)-6-methoxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-3-carbaldehyde|3-benzofurancarboxaldehyde, 2-(2,4-dihydroxyphenyl)-6-methoxy-7-(3-methyl-2-butenyl)-|3-Formyl-2-(2',4'-dihydroxyphenyl)-6-methoxy-7-(3-methyl-2-butenyl)benzofuran|InChI=1/C21H20O5/c1-12(2)4-6-16-19(25-Show More⌵

Canonical SMILES:  COc1ccc2c(C=O)c(-c3ccc(O)cc3O)oc2c1CC=C(C)C

Standard InChI:  InChI=1S/C21H20O5/c1-12(2)4-6-16-19(25-3)9-8-14-17(11-22)21(26-20(14)16)15-7-5-13(23)10-18(15)24/h4-5,7-11,23-24H,6H2,1-3H3

Standard InChI Key:  GBYUYYCUGKCGMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1096946

   ERYPOEGIN F

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.39

Molecular Weight (Monoisotopic): 352.1311

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.83

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: 1.77

References

1. Nguyen PH, Nguyen TN, Dao TT, Kang HW, Ndinteh DT, Mbafor JT, Oh WK..  (2010)  AMP-activated protein kinase (AMPK) activation by benzofurans and coumestans isolated from Erythrina abyssinica.,  73  (4): [PMID:20337486] [10.1021/np900745g]

Source

Source(1):

• Scientific Literature