Brachangobinan E

ID: ALA4513330

PubChem CID: 155538977

Max Phase: Preclinical

Molecular Formula: C16H24O6

Molecular Weight: 312.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H24O6/c1-10(2)7-15(19)22-9-13(18)16(21-4)11-5-6-12(17)14(8-11)20-3/h5-6,8,10,13,16-18H,7,9H2,1-4H3/t13-,16-/m1/s1

Standard InChI Key:  JILLHBYNKQVMMU-CZUORRHYSA-N

Molfile:  

 
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   17.3742  -10.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3731  -10.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0811  -11.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7908  -10.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7879  -10.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0793   -9.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6664   -9.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9588  -10.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6650  -11.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4941   -9.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2034  -10.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9095   -9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6188  -10.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4910   -8.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2064  -10.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1972   -8.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3249   -9.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0342  -10.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3218   -8.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7403   -9.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4496  -10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373   -8.8430    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
 11 12  1  0
 12 13  1  0
 10 14  1  1
 11 15  1  1
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513330

   ---

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: 312.36

Molecular Weight (Monoisotopic): 312.1573

AlogP: 2.04

#Rotatable Bonds: 8

Polar Surface Area: 85.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: ┄

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: 1.24

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