SID26670229

ID: ALA1328608

PubChem CID: 2308333

Max Phase: Preclinical

Molecular Formula: C24H26O7

Molecular Weight: 426.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2(CCCC13COC(c1ccc(O)cc1)OC3)COC(c1ccc(O)cc1)OC2

Standard InChI:  InChI=1S/C24H26O7/c25-18-6-2-16(3-7-18)20-28-12-23(13-29-20)10-1-11-24(22(23)27)14-30-21(31-15-24)17-4-8-19(26)9-5-17/h2-9,20-21,25-26H,1,10-15H2

Standard InChI Key:  NLGLVEBOSFSJHD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.4373    0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    1.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930   -0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1518    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8662    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8495   -0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 18  1  0
  2 14  1  0
  2 18  1  0
  3 15  1  0
  3 19  1  0
  4 16  1  0
  4 19  1  0
  5 10  2  0
  6 30  1  0
  7 31  1  0
  8 10  1  0
  8 11  1  0
  8 13  1  0
  8 14  1  0
  9 10  1  0
  9 12  1  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 12 17  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 24  1  0
 21 23  2  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 25 29  2  0
 26 30  2  0
 27 31  2  0
 28 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1328608

   3,11-Bis(4-hydroxyphenyl)-2,4,10,12-tetraoxadispiro[5.1.58.36]hexadecan-7-one

Molecule Features

Natural Product: No

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: 426.46

Molecular Weight (Monoisotopic): 426.1679

AlogP: 3.61

#Rotatable Bonds: 2

Polar Surface Area: 94.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.14

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.76

Np Likeness Score: 0.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays