ID: ALA1094311

Max Phase: Preclinical

Molecular Formula: C20H16O5

Molecular Weight: 336.34

Molecule Type: Small molecule

Representations

Synonyms (1): Isosojagol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)=CCc1c(O)ccc2c1oc1c3ccc(O)cc3oc(=O)c21

Standard InChI:  InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-17-19(25-18(12)14)13-6-4-11(21)9-16(13)24-20(17)23/h3-4,6-9,21-22H,5H2,1-2H3

Standard InChI Key:  MQKLGUOASGICKG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 336.34

Molecular Weight (Monoisotopic): 336.0998

AlogP: 4.61

#Rotatable Bonds: 2

Polar Surface Area: 83.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.09

CX Basic pKa:

CX LogP: 4.13

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: 1.84

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]

2. Lin Y, Kuang Y, Li K, Wang S, Song W, Qiao X, Sabir G, Ye M..  (2017)  Screening for bioactive natural products from a 67-compound library of Glycyrrhiza inflata.,  25  (14): [PMID:28522265] [10.1016/j.bmc.2017.05.009]

3. Lin Y, Kuang Y, Li K, Wang S, Ji S, Chen K, Song W, Qiao X, Ye M..  (2017)  Nrf2 activators from Glycyrrhiza inflata and their hepatoprotective activities against CCl4-induced liver injury in mice.,  25  (20): [PMID:28835349] [10.1016/j.bmc.2017.08.018]

Source

Source(1):

• Scientific Literature