[3-(9-hydroxy-5,10-dimethoxy-2,2-dimethyl-12-oxo-3,4-dihydropyrano[2,3-a]xanthen-11-yl)-1,1-dimethyl-propyl] acetate

ID: ALA4777110

Chembl Id: CHEMBL4777110

PubChem CID: 162643470

Max Phase: Preclinical

Molecular Formula: C27H32O8

Molecular Weight: 484.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H32O8/c1-14(28)34-26(2,3)11-9-16-21-19(12-17(29)24(16)32-7)33-20-13-18(31-6)15-8-10-27(4,5)35-25(15)22(20)23(21)30/h12-13,29H,8-11H2,1-7H3

Standard InChI Key:  PYCCOQWXXDPTMD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777110

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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: 484.55

Molecular Weight (Monoisotopic): 484.2097

AlogP: 5.05

#Rotatable Bonds: 6

Polar Surface Area: 104.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.85

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: 1.98

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