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

ID: ALA4761544

Chembl Id: CHEMBL4761544

PubChem CID: 162659208

Max Phase: Preclinical

Molecular Formula: C24H26O6

Molecular Weight: 410.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1O

Standard InChI:  InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-17-21(23(14)27)24(28)20-15(9-7-13(3)4)22(26)19(29-5)11-18(20)30-17/h6-7,10-11,25-27H,8-9H2,1-5H3

Standard InChI Key:  OJJRMXVZUHLOHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761544

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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: 410.47

Molecular Weight (Monoisotopic): 410.1729

AlogP: 5.09

#Rotatable Bonds: 5

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.36

CX Basic pKa:

CX LogP: 6.00

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: 1.80

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