3-methoxyaplysiatoxin

ID: ALA5269449

Max Phase: Preclinical

Molecular Formula: C33H49BrO10

Molecular Weight: 685.65

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@](OC)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br

Standard InChI:  InChI=1S/C33H49BrO10/c1-18(9-12-25(39-7)23-13-22(36)10-11-24(23)34)30-20(3)27-16-33(43-30)31(5,6)15-19(2)32(40-8,44-33)17-29(38)41-26(21(4)35)14-28(37)42-27/h10-11,13,18-21,25-27,30,35-36H,9,12,14-17H2,1-8H3/t18-,19+,20-,21+,25-,26-,27-,30+,32-,33-/m0/s1

Standard InChI Key:  UXOISVYMJRJIJA-JCSBMOBPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5269449

   ---

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: 685.65

Molecular Weight (Monoisotopic): 684.2509

AlogP: 5.80

#Rotatable Bonds: 8

Polar Surface Area: 129.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 6.68

CX LogD: 6.67

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: 1.69

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