Balansechromanone B

ID: ALA4785127

PubChem CID: 162665813

Max Phase: Preclinical

Molecular Formula: C18H18O4

Molecular Weight: 298.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CC[C@@H]2CC(=O)c3ccccc3O2)ccc1O

Standard InChI:  InChI=1S/C18H18O4/c1-21-18-10-12(7-9-15(18)19)6-8-13-11-16(20)14-4-2-3-5-17(14)22-13/h2-5,7,9-10,13,19H,6,8,11H2,1H3/t13-/m1/s1

Standard InChI Key:  BQNWLCFJMSWWQD-CYBMUJFWSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   23.1606   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1594   -5.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8675   -6.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8657   -4.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5743   -4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5731   -5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2832   -6.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9991   -5.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0003   -4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2849   -4.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2809   -6.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7075   -4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4157   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1229   -4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8304   -4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5372   -4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5368   -3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8236   -3.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1198   -3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2451   -4.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2456   -5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2435   -3.2230    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
 16 20  1  0
 20 21  1  0
 17 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4785127

   ---

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: 298.34

Molecular Weight (Monoisotopic): 298.1205

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.28

CX Basic pKa: ┄

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: 1.00

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