Branimycin B

ID: ALA4098639

Chembl Id: CHEMBL4098639

PubChem CID: 137661606

Max Phase: Preclinical

Molecular Formula: C23H34O8

Molecular Weight: 438.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@H]1C(=O)O[C@H]([C@H](O)CO)[C@H](C)/C=C(\C)[C@@]23O[C@H]4[C@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]4C=C[C@H]13

Standard InChI:  InChI=1S/C23H34O8/c1-10-7-11(2)23-15(14(9-29-4)22(28)30-20(10)16(25)8-24)6-5-13-17(23)18(26)12(3)19(27)21(13)31-23/h5-7,10,12-21,24-27H,8-9H2,1-4H3/b11-7+/t10-,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-,23+/m1/s1

Standard InChI Key:  VQHBSPRDIQVOOD-MGBSWPCYSA-N

Alternative Forms

1. Parent:

   

   ALA4098639

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.52

Molecular Weight (Monoisotopic): 438.2254

AlogP: 0.04

#Rotatable Bonds: 4

Polar Surface Area: 125.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.22

CX Basic pKa:

CX LogP: -0.71

CX LogD: -0.71

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: 2.13

References

1. Braña AF, Sarmiento-Vizcaíno A, Pérez-Victoria I, Otero L, Fernández J, Palacios JJ, Martín J, de la Cruz M, Díaz C, Vicente F, Reyes F, García LA, Blanco G..  (2017)  Branimycins B and C, Antibiotics Produced by the Abyssal Actinobacterium Pseudonocardia carboxydivorans M-227.,  80  (2): [PMID:28169531] [10.1021/acs.jnatprod.6b01107]

Source

Source(1):

• Scientific Literature