helicin

ID: ALA2289230

Cas Number: 618-65-5

PubChem CID: 101799

Product Number: H425124, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H16O7

Molecular Weight: 284.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1

Standard InChI Key:  BGOFCVIGEYGEOF-UJPOAAIJSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   24.1099   -7.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1087   -7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8168   -8.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5264   -7.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5236   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8150   -6.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8125   -5.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5190   -5.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2297   -6.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9390   -7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9395   -7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6447   -8.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3532   -7.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3521   -7.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6424   -6.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0597   -6.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6446   -9.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6384   -5.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0609   -8.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9369   -9.4575    0.0000 O   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
  6  7  1  0
  7  8  2  0
  5  9  1  0
 10  9  1  1
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  0
 14 16  1  1
 12 17  1  1
 15 18  1  6
 13 19  1  6
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289230

   Helicin

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 284.26

Molecular Weight (Monoisotopic): 284.0896

AlogP: -1.32

#Rotatable Bonds: 4

Polar Surface Area: 116.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: -0.89

CX LogD: -0.89

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: 1.74

References

1. Caboni P, Aissani N, Cabras T, Falqui A, Marotta R, Liori B, Ntalli N, Sarais G, Sasanelli N, Tocco G..  (2013)  Potent nematicidal activity of phthalaldehyde, salicylaldehyde, and cinnamic aldehyde against Meloidogyne incognita.,  61  (8): [PMID:23379671] [10.1021/jf305164m]

2.  (2015)  Bitter taste receptors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data