ID: ALA2164987

Max Phase: Preclinical

Molecular Formula: C30H28O8

Molecular Weight: 516.55

Molecule Type: Small molecule

Representations

Synonyms (1): Gemichalcone A
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(/C=C/C(=O)OC/C(C)=C\Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)ccc1O

Standard InChI:  InChI=1S/C30H28O8/c1-19(18-38-29(35)16-8-21-7-14-27(34)28(17-21)37-2)3-11-23-26(33)15-12-24(30(23)36)25(32)13-6-20-4-9-22(31)10-5-20/h3-10,12-17,31,33-34,36H,11,18H2,1-2H3/b13-6+,16-8+,19-3-

Standard InChI Key:  OZHIKCIPCFAOPM-MZNNUVDVSA-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: 516.55

Molecular Weight (Monoisotopic): 516.1784

AlogP: 5.16

#Rotatable Bonds: 10

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.93

CX Basic pKa:

CX LogP: 6.65

CX LogD: 6.03

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: 1.10

References

1. Nguyen NT, Nguyen MH, Nguyen HX, Bui NK, Nguyen MT..  (2012)  Tyrosinase inhibitors from the wood of Artocarpus heterophyllus.,  75  (11): [PMID:23113717] [10.1021/np300576w]

2. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P..  (2020)  Therapeutic significance of β-glucuronidase activity and its inhibitors: A review.,  187  [PMID:31835168] [10.1016/j.ejmech.2019.111921]

Source

Source(1):

• Scientific Literature