Balansechromone A

ID: ALA4783631

PubChem CID: 162665990

Max Phase: Preclinical

Molecular Formula: C18H16O5

Molecular Weight: 312.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CCc2oc3ccccc3c(=O)c2O)ccc1O

Standard InChI:  InChI=1S/C18H16O5/c1-22-16-10-11(6-8-13(16)19)7-9-15-18(21)17(20)12-4-2-3-5-14(12)23-15/h2-6,8,10,19,21H,7,9H2,1H3

Standard InChI Key:  PGEUTZMHPDFWMT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.6820   -7.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -8.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -8.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094   -7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -8.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211   -8.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398   -8.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234   -6.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -9.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564   -6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9699   -7.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854   -6.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3945   -7.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095   -6.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1119   -6.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934   -5.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813   -6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228   -7.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8203   -8.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268   -5.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -8.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  1  0
 17 22  1  0
  8 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4783631

   ---

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 312.32

Molecular Weight (Monoisotopic): 312.0998

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.96

CX Basic pKa: ┄

CX LogP: 3.26

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: 0.82

References

1. Cho HM,Lee YR,Lee BW,Zhang M,Ryu B,Nghiem DT,Pham HT,Oh WK.  (2020)  Phenolic Constituents of the Roots of Rhamnoneuron balansae with Senolytic Activity.,  83  (12): [PMID:33256407] [10.1021/acs.jnatprod.0c00885]

Source

Source(1):

• Scientific Literature