ID: ALA4068000

Max Phase: Preclinical

Molecular Formula: C25H26O6

Molecular Weight: 422.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)cc(O)c1O

Standard InChI:  InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(28)23(15)29)18-12-31-25-17(8-6-14(3)4)19(26)11-20(27)22(25)24(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3

Standard InChI Key:  DPLWUTYEBRKBLI-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: 422.48

Molecular Weight (Monoisotopic): 422.1729

AlogP: 5.30

#Rotatable Bonds: 5

Polar Surface Area: 111.13

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.38

CX Basic pKa:

CX LogP: 6.23

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: 1.88

References

1. 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]

2. 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]

3. Sun S, Dibwe DF, Kim MJ, Omar AM, Phan ND, Fujino H, Pongterdsak N, Chaithatwatthana K, Phrutivorapongkul A, Awale S..  (2021)  A new anti-austerity agent, 4'-O-methylgrynullarin from Derris scandens induces PANC-1 human pancreatic cancer cell death under nutrition starvation via inhibition of Akt/mTOR pathway.,  40  [PMID:33753259] [10.1016/j.bmcl.2021.127967]

Source

Source(1):

• Scientific Literature