pseudo-erythrosuamin

ID: ALA4787158

PubChem CID: 162666969

Max Phase: Preclinical

Molecular Formula: C22H32O7

Molecular Weight: 408.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C1\CC[C@H]2[C@@H](C(=O)[C@H](O)[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C(=O)OC)[C@H]1C

Standard InChI:  InChI=1S/C22H32O7/c1-11-12(10-15(24)28-4)6-7-13-16(11)17(25)18(26)19-21(13,2)9-8-14(23)22(19,3)20(27)29-5/h10-11,13-14,16,18-19,23,26H,6-9H2,1-5H3/b12-10+/t11-,13-,14-,16-,18-,19+,21+,22-/m0/s1

Standard InChI Key:  JRAPBYMPTOWDPY-UGQXGAMHSA-N

Molfile:  

 
     RDKit          2D

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   22.5388   -6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2519   -5.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2484   -6.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9546   -6.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3085   -7.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5362   -7.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1253   -8.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9500   -7.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3792   -6.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4592   -6.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9544   -5.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6602   -4.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4229   -1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 21  1  6
  7 22  1  1
  5 23  1  1
  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
 20 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4787158

   ---

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: 408.49

Molecular Weight (Monoisotopic): 408.2148

AlogP: 1.65

#Rotatable Bonds: 2

Polar Surface Area: 110.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.08

CX Basic pKa: ┄

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: 2.61

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