Erythrofordin C

ID: ALA4777746

PubChem CID: 162644353

Max Phase: Preclinical

Molecular Formula: C21H30O7

Molecular Weight: 394.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)[C@@H]2[C@@H](O)C(=O)[C@H]3[C@@H](C)/C(=C/C(=O)O)CC[C@@H]3[C@@]2(C)CC[C@@H]1O

Standard InChI:  InChI=1S/C21H30O7/c1-10-11(9-14(23)24)5-6-12-15(10)16(25)17(26)18-20(12,2)8-7-13(22)21(18,3)19(27)28-4/h9-10,12-13,15,17-18,22,26H,5-8H2,1-4H3,(H,23,24)/b11-9+/t10-,12-,13-,15-,17-,18+,20+,21-/m0/s1

Standard InChI Key:  BAQRTBNVWZOSFW-MZHJXODHSA-N

Molfile:  

 
     RDKit          2D

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   13.3887  -16.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3924  -15.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1018  -15.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0983  -16.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8045  -16.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2418  -14.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5350  -13.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9370  -15.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0945  -14.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9759  -16.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1584  -17.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3861  -18.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9752  -18.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7999  -17.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2291  -16.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3091  -17.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8044  -15.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101  -14.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 21  1  6
  7 22  1  1
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  3 24  2  0
  3 25  1  0
 25 26  1  0
  9 27  1  6
 10 28  2  0
  8 29  1  6
 11 30  1  6
 12 31  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4777746

   ---

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: 394.46

Molecular Weight (Monoisotopic): 394.1992

AlogP: 1.56

#Rotatable Bonds: 2

Polar Surface Area: 121.13

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.27

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: -1.38

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: 2.65

References

1. Vo PHT,Nguyen TDT,Tran HT,Nguyen YN,Doan MT,Nguyen PH,Lien GTK,To DC,Tran MH.  (2021)  Cytotoxic components from the leaves of Erythrophleum fordii induce human acute leukemia cell apoptosis through caspase 3 activation and PARP cleavage.,  31  [PMID:33161122] [10.1016/j.bmcl.2020.127673]

Source

Source(1):

• Scientific Literature