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

ID: ALA4754400

Chembl Id: CHEMBL4754400

PubChem CID: 16085299

Max Phase: Preclinical

Molecular Formula: C25H30O7

Molecular Weight: 442.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H30O7/c1-24(2,28)9-7-14-19-17(11-15(26)22(14)30-6)31-18-12-16(29-5)13-8-10-25(3,4)32-23(13)20(18)21(19)27/h11-12,26,28H,7-10H2,1-6H3

Standard InChI Key:  BZYCWDHOJGDPIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754400

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

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: 442.51

Molecular Weight (Monoisotopic): 442.1992

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 98.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.02

CX Basic pKa:

CX LogP: 4.03

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: 1.99

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