ID: ALA508727

Max Phase: Preclinical

Molecular Formula: C25H28O4

Molecular Weight: 392.50

Molecule Type: Small molecule

Representations

Synonyms (1): Abyssinone Vi
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O

Standard InChI:  InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+

Standard InChI Key:  PEKZTKWPHQWTIM-KPKJPENVSA-N

Molecule Features

Natural Product: No

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: 392.50

Molecular Weight (Monoisotopic): 392.1988

AlogP: 5.72

#Rotatable Bonds: 7

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.10

CX Basic pKa:

CX LogP: 7.09

CX LogD: 6.59

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: 1.15

References

1. Cui L, Ndinteh DT, Na M, Thuong PT, Silike-Muruumu J, Njamen D, Mbafor JT, Fomum ZT, Ahn JS, Oh WK..  (2007)  Isoprenylated flavonoids from the stem bark of Erythrina abyssinica.,  70  (6): [PMID:17489632] [10.1021/np060477+]

2. Taniguchi M, Kubo I..  (1993)  Ethnobotanical drug discovery based on medicine men's trials in the African savanna: screening of east African plants for antimicrobial activity II.,  56  (9): [PMID:8254349] [10.1021/np50099a012]

3. Nguyen PH, Na M, Dao TT, Ndinteh DT, Mbafor JT, Park J, Cheong H, Oh WK..  (2010)  New stilbenoid with inhibitory activity on viral neuraminidases from Erythrina addisoniae.,  20  (22): [PMID:20934335] [10.1016/j.bmcl.2010.09.077]

Source

Source(1):

• Scientific Literature