Horsfieldone A

ID: ALA3621759

Chembl Id: CHEMBL3621759

PubChem CID: 122191399

Max Phase: Preclinical

Molecular Formula: C21H26O5

Molecular Weight: 358.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCC[C@H](O)c1ccccc1)c1c(O)cc(O)cc1O

Standard InChI:  InChI=1S/C21H26O5/c22-16-13-19(25)21(20(26)14-16)18(24)12-8-3-1-2-7-11-17(23)15-9-5-4-6-10-15/h4-6,9-10,13-14,17,22-23,25-26H,1-3,7-8,11-12H2/t17-/m0/s1

Standard InChI Key:  JLDJEUAXJKQYEX-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3621759

   ---

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

Calculated Properties

Molecular Weight: 358.43

Molecular Weight (Monoisotopic): 358.1780

AlogP: 4.45

#Rotatable Bonds: 10

Polar Surface Area: 97.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.97

CX Basic pKa:

CX LogP: 5.64

CX LogD: 5.53

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: 0.72

References

1. Ramadhan R, Phuwapraisirisan P..  (2015)  New arylalkanones from Horsfieldia macrobotrys, effective antidiabetic agents concomitantly inhibiting α-glucosidase and free radicals.,  25  (20): [PMID:26343830] [10.1016/j.bmcl.2015.08.069]

Source

Source(1):

• Scientific Literature