9-hydroxy-5,10-dimethoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one

ID: ALA4779946

Chembl Id: CHEMBL4779946

PubChem CID: 139083906

Max Phase: Preclinical

Molecular Formula: C25H28O6

Molecular Weight: 424.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c2c1CCC(C)(C)O2

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

Standard InChI Key:  MDIOXYVWYQAVTO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779946

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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: 424.49

Molecular Weight (Monoisotopic): 424.1886

AlogP: 5.28

#Rotatable Bonds: 4

Polar Surface Area: 78.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.84

CX Basic pKa:

CX LogP: 5.09

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: 2.19

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