ID: ALA4638928

Max Phase: Preclinical

Molecular Formula: C20H18O6

Molecular Weight: 354.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(O)[C@@H]1Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1

Standard InChI:  InChI=1S/C20H18O6/c1-20(2,24)16-7-12-15(26-16)8-14(22)17-18(23)13(9-25-19(12)17)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-22,24H,7H2,1-2H3/t16-/m0/s1

Standard InChI Key:  GAYGJVDTHPROFS-INIZCTEOSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 354.36

Molecular Weight (Monoisotopic): 354.1103

AlogP: 2.95

#Rotatable Bonds: 2

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.63

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: 2.23

References

1. Hikita K, Saigusa S, Takeuchi Y, Matsuyama H, Nagai R, Kato K, Murata T, Tanaka H, Wagh YS, Asao N, Kaneda N..  (2020)  Induction of enantio-selective apoptosis in human leukemia HL-60 cells by (S)-erypoegin K, an isoflavone isolated from Erythrina poeppigiana.,  28  (11): [PMID:32299660] [10.1016/j.bmc.2020.115490]

2. Hikita K,Yamakage Y,Okunaga H,Motoyama Y,Matsuyama H,Matsuoka K,Murata T,Nakayoshi T,Oda A,Kato K,Tanaka H,Asao N,Dan S,Kaneda N.  (2021)  (S)-Erypoegin K, an isoflavone isolated from Erythrina poeppigiana, is a novel inhibitor of topoisomerase IIα: Induction of G2 phase arrest in human gastric cancer cells.,  30  [PMID:33341500] [10.1016/j.bmc.2020.115904]

Source

Source(1):

• Scientific Literature