4-hydroperoxyoscillatoxin B2

ID: ALA5286932

Max Phase: Preclinical

Molecular Formula: C32H46O11

Molecular Weight: 606.71

Names and Identifiers

Canonical SMILES:  CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)/C=C(\O2)[C@@](C)(OO)CC3(C)C)[C@@H]1C)c1cccc(O)c1

Standard InChI:  InChI=1S/C32H46O11/c1-18(11-12-23(38-7)21-9-8-10-22(34)13-21)29-19(2)25-16-32(42-29)30(4,5)17-31(6,43-37)26(41-32)15-28(36)39-24(20(3)33)14-27(35)40-25/h8-10,13,15,18-20,23-25,29,33-34,37H,11-12,14,16-17H2,1-7H3/b26-15-/t18-,19-,20+,23-,24+,25-,29+,31-,32+/m0/s1

Standard InChI Key:  QZGGIZIUEKEAAS-XRPLRUMHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286932

   ---

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: 606.71

Molecular Weight (Monoisotopic): 606.3040

AlogP: 4.80

#Rotatable Bonds: 8

Polar Surface Area: 150.21

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.36

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 4.96

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: 1.89

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