2-hydorxyanhydroaplysiatoxin

ID: ALA5290817

Max Phase: Preclinical

Molecular Formula: C32H45BrO10

Molecular Weight: 669.61

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(O)C(=C(C)CC2(C)C)O3)[C@@H]1C)c1cc(O)ccc1Br

Standard InChI:  InChI=1S/C32H45BrO10/c1-16(8-11-23(39-7)21-12-20(35)9-10-22(21)33)28-18(3)25-15-32(42-28)31(5,6)14-17(2)29(43-32)27(37)30(38)41-24(19(4)34)13-26(36)40-25/h9-10,12,16,18-19,23-25,27-28,34-35,37H,8,11,13-15H2,1-7H3/t16-,18-,19+,23-,24+,25-,27?,28+,32-/m0/s1

Standard InChI Key:  DPPGOCHFFSGODO-UIWMMILUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290817

   ---

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: 669.61

Molecular Weight (Monoisotopic): 668.2196

AlogP: 5.07

#Rotatable Bonds: 7

Polar Surface Area: 140.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 5.17

CX LogD: 5.16

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: 1.74

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