Pomiferin

ID: ALA4436688

PubChem CID: 155512023

Max Phase: Preclinical

Molecular Formula: C26H26O5

Molecular Weight: 418.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)CC=C(c1ccc(O)c(O)c1)C2=O

Standard InChI:  InChI=1S/C26H26O5/c1-14(2)5-7-19-24(30)22-17(18-11-12-26(3,4)31-25(18)19)9-8-16(23(22)29)15-6-10-20(27)21(28)13-15/h5-6,8,10-13,27-28,30H,7,9H2,1-4H3

Standard InChI Key:  UBERWVAYIBDPFS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.2285   -6.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -6.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6410   -6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -9.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -8.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -8.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165   -8.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -8.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -8.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084   -9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264   -8.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278   -7.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198   -6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -6.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203  -10.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055  -10.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -9.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -8.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -9.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771  -10.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873  -10.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941  -10.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -8.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675  -10.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   -9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490  -10.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508  -11.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2559  -10.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  6  4  1  0
  4  5  2  0
  5 13  1  0
 12  7  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
 12 16  1  0
 13 14  1  0
 14  2  1  0
  2 15  1  0
 15 16  2  0
  4 17  1  0
 11 18  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 10 19  1  0
 21 25  1  0
 22 26  1  0
  5 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4436688

   ---

Molecule Features

Natural Product: Yes

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: 418.49

Molecular Weight (Monoisotopic): 418.1780

AlogP: 5.32

#Rotatable Bonds: 3

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: 8.33

CX Basic pKa: ┄

CX LogP: 6.32

CX LogD: 6.27

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: 2.51

References

1. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Source

Source(1):

• Scientific Literature