Oscillatoxin F

ID: ALA5287794

Max Phase: Preclinical

Molecular Formula: C33H47BrO9

Molecular Weight: 667.63

Names and Identifiers

Canonical SMILES:  CO[C@@H](CC[C@H](C)[C@H]1O[C@@]2(C[C@H](OC)[C@@H]1C)OC(CC(=O)O[C@@H]1CC(=O)O[C@@H]1C)=C(C)CC2(C)C)c1cc(O)ccc1Br

Standard InChI:  InChI=1S/C33H47BrO9/c1-18(9-12-25(38-7)23-13-22(35)10-11-24(23)34)31-20(3)28(39-8)17-33(43-31)32(5,6)16-19(2)26(42-33)14-30(37)41-27-15-29(36)40-21(27)4/h10-11,13,18,20-21,25,27-28,31,35H,9,12,14-17H2,1-8H3/t18-,20-,21+,25-,27+,28-,31+,33+/m0/s1

Standard InChI Key:  OOIYWHWKLPEPEA-UFBUSALDSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5287794

   ---

Molecule Features

Natural Product: Yes

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: 667.63

Molecular Weight (Monoisotopic): 666.2403

AlogP: 6.75

#Rotatable Bonds: 10

Polar Surface Area: 109.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 6.53

CX LogD: 6.52

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: 1.50

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