Cowaxanthone B

ID: ALA4528420

Chembl Id: CHEMBL4528420

Cas Number: 212842-64-3

PubChem CID: 11316212

Max Phase: Preclinical

Molecular Formula: C25H28O6

Molecular Weight: 424.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC

Standard InChI:  InChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-18-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)20(29-5)12-19(21)31-18/h7-8,11-12,26-27H,9-10H2,1-6H3

Standard InChI Key:  BLZDSTHKFQEOIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4528420

   Cowaxanthone B

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 424.49

Molecular Weight (Monoisotopic): 424.1886

AlogP: 5.39

#Rotatable Bonds: 6

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.36

CX Basic pKa:

CX LogP: 6.14

CX LogD: 5.82

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: 1.78

References

1. Klein-Júnior LC, Corrêa R, Vander Heyden Y, Cechinel Filho V..  (2019)  All that glitters is not gold: Panning cytotoxic natural products and derivatives with a fused tricyclic backbone by the estimation of their leadlikeness for cancer treatment.,  166  [PMID:30684866] [10.1016/j.ejmech.2019.01.028]

2. Boonnak N,Chantrapromma S,Sathirakul K,Kaewpiboon C.  (2020)  Modified tetra-oxygenated xanthones analogues as anti-MRSA and P. aeruginosa agent and their synergism with vancomycin.,  30  (20): [PMID:32795625] [10.1016/j.bmcl.2020.127494]

Source

Source(1):

• Scientific Literature