Balansechromanone A

ID: ALA4791240

PubChem CID: 162671876

Max Phase: Preclinical

Molecular Formula: C17H16O3

Molecular Weight: 268.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C[C@@H](CCc2ccc(O)cc2)Oc2ccccc21

Standard InChI:  InChI=1S/C17H16O3/c18-13-8-5-12(6-9-13)7-10-14-11-16(19)15-3-1-2-4-17(15)20-14/h1-6,8-9,14,18H,7,10-11H2/t14-/m1/s1

Standard InChI Key:  PERVDQVHVUEBBM-CQSZACIVSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   14.0105   -4.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094   -5.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7174   -5.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7156   -4.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -4.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4231   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1332   -5.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8490   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8502   -4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1348   -4.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -6.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5575   -4.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2656   -4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9729   -4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6803   -4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3871   -4.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3867   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   -3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9697   -3.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0934   -3.0703    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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
  9 10  1  0
  7 11  2  0
  9 12  1  6
 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
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791240

   ---

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: 268.31

Molecular Weight (Monoisotopic): 268.1099

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.30

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: 0.92

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