Brachangobinan G

ID: ALA4559041

PubChem CID: 155557526

Max Phase: Preclinical

Molecular Formula: C15H22O6

Molecular Weight: 298.34

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H22O6/c1-9(2)6-14(18)21-8-12(17)15(19)10-4-5-11(16)13(7-10)20-3/h4-5,7,9,12,15-17,19H,6,8H2,1-3H3/t12-,15-/m1/s1

Standard InChI Key:  QXVDCTVFXFEENC-IUODEOHRSA-N

Molfile:  

 
     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   18.6743  -20.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6731  -21.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3812  -21.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0909  -21.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0880  -20.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794  -20.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9665  -20.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2589  -20.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9651  -21.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7942  -20.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5034  -20.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7911  -19.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5065  -21.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2096  -20.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9188  -20.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6250  -20.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3342  -20.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6219  -19.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404  -20.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7497  -20.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0373  -19.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  2  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  1
 11 13  1  1
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559041

   ---

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): 298.1416

AlogP: 1.38

#Rotatable Bonds: 7

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: ┄

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: 1.14

References

1. Odonbayar B, Murata T, Suganuma K, Ishikawa Y, Buyankhishig B, Batkhuu J, Sasaki K..  (2019)  Acylated Lignans Isolated from Brachanthemum gobicum and Their Trypanocidal Activity.,  82  (4): [PMID:30896183] [10.1021/acs.jnatprod.8b00670]

Source

Source(1):

• Scientific Literature