1,6-dihydroxy-8-(3-hydroxy-3-methyl-butyl)-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one

ID: ALA4763094

Chembl Id: CHEMBL4763094

PubChem CID: 16085300

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)c2c(O)c1CC=C(C)C

Standard InChI:  InChI=1S/C25H30O7/c1-13(2)7-8-14-17(30-5)12-19-21(22(14)27)23(28)20-15(9-10-25(3,4)29)24(31-6)16(26)11-18(20)32-19/h7,11-12,26-27,29H,8-10H2,1-6H3

Standard InChI Key:  KTKBYROHKULAPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763094

   1,6-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-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: 4.59

#Rotatable Bonds: 7

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.78

CX Basic pKa:

CX LogP: 5.08

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: 2.16

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