Aspulvinone H

ID: ALA5170907

Cas Number: 57744-69-1

PubChem CID: 54675755

Max Phase: Preclinical

Molecular Formula: C27H28O5

Molecular Weight: 432.52

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2O)ccc1O

Standard InChI:  InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-

Standard InChI Key:  LFDYHAWYVIBCDT-OYKKKHCWSA-N

Molfile:  

 
     RDKit          2D

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   -2.3940   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1841    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    2.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 15 14  1  0
 15 16  2  0
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 18 17  1  0
 14 18  1  0
 17 19  2  0
 15 20  1  0
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 22 21  2  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 21 26  1  0
 24 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5170907

   Aspulvinone H

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 432.52

Molecular Weight (Monoisotopic): 432.1937

AlogP: 5.98

#Rotatable Bonds: 6

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.91

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: 5.58

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: 1.15

References

1. Wu Q, Sun Z, Chen Z, Liu J, Ding H, Luo C, Wang M, Du D..  (2022)  The discovery of a non-competitive GOT1 inhibitor, hydralazine hydrochloride, via a coupling reaction-based high-throughput screening assay.,  73  [PMID:35820623] [10.1016/j.bmcl.2022.128883]

Source

Source(1):

• Scientific Literature