Oscillatoxin E

ID: ALA5281256

Max Phase: Preclinical

Molecular Formula: C33H45BrO8

Molecular Weight: 649.62

Names and Identifiers

Canonical SMILES:  CO[C@@H](CC[C@H](C)[C@H]1OC2=C(/C(=C/C(=O)O[C@@H]3CC(=O)O[C@@H]3C)[C@H](C)CC2(C)C)[C@H](OC)[C@@H]1C)c1cc(O)ccc1Br

Standard InChI:  InChI=1S/C33H45BrO8/c1-17(9-12-25(38-7)23-13-21(35)10-11-24(23)34)30-19(3)31(39-8)29-22(18(2)16-33(5,6)32(29)42-30)14-27(36)41-26-15-28(37)40-20(26)4/h10-11,13-14,17-20,25-26,30-31,35H,9,12,15-16H2,1-8H3/b22-14+/t17-,18+,19+,20+,25-,26+,30+,31+/m0/s1

Standard InChI Key:  SXZAPDMYMYDYSU-FSGUNDMBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281256

   ---

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: 649.62

Molecular Weight (Monoisotopic): 648.2298

AlogP: 6.80

#Rotatable Bonds: 9

Polar Surface Area: 100.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: 6.20

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: 1.46

References

1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L..  (2020)  Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species.,  201  [PMID:32652435] [10.1016/j.ejmech.2020.112473]

Source

Source(1):

• Scientific Literature