1-hydroxy-7-methoxy-3,6-bis(3-methylbut-2-enoxy)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

ID: ALA4743719

Chembl Id: CHEMBL4743719

PubChem CID: 44203280

Max Phase: Preclinical

Molecular Formula: C34H42O6

Molecular Weight: 546.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C

Standard InChI:  InChI=1S/C34H42O6/c1-20(2)10-12-24-26(38-16-14-22(5)6)18-28-31(32(24)35)33(36)30-25(13-11-21(3)4)34(37-9)29(19-27(30)40-28)39-17-15-23(7)8/h10-11,14-15,18-19,35H,12-13,16-17H2,1-9H3

Standard InChI Key:  FEGZDHQAVUZLBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743719

   1-Hydroxy-7-methoxy-3,6-bis(3-methylbut-2-enoxy)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

Molecule Features

Natural Product: No

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: 546.70

Molecular Weight (Monoisotopic): 546.2981

AlogP: 8.37

#Rotatable Bonds: 11

Polar Surface Area: 78.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.14

CX Basic pKa:

CX LogP: 9.01

CX LogD: 8.94

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: 1.39

References

1. 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