3-Methoxydebromoaplysiatoxin

ID: ALA5272160

Chembl Id: CHEMBL5272160

Max Phase: Preclinical

Molecular Formula: C33H50O10

Molecular Weight: 606.75

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)c1cccc(O)c1

Standard InChI:  InChI=1S/C33H50O10/c1-19(12-13-25(38-7)23-10-9-11-24(35)14-23)30-21(3)27-17-33(42-30)31(5,6)16-20(2)32(39-8,43-33)18-29(37)40-26(22(4)34)15-28(36)41-27/h9-11,14,19-22,25-27,30,34-35H,12-13,15-18H2,1-8H3/t19-,20+,21-,22+,25-,26+,27-,30+,32-,33-/m0/s1

Standard InChI Key:  QMLZCOSZAXKRTJ-UYVXPFFSSA-N

Alternative Forms

1. Parent:

   

   ALA5272160

   ---

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: 606.75

Molecular Weight (Monoisotopic): 606.3404

AlogP: 5.04

#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: 9.36

CX Basic pKa: ┄

CX LogP: 5.91

CX LogD: 5.90

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.39

Np Likeness Score: 1.70

References

1. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature