5,12-dihydroxy-2,2,10,10-tetramethyl-2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthen-6-one

ID: ALA5278158

Max Phase: Preclinical

Molecular Formula: C23H20O6

Molecular Weight: 392.41

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(cc3oc4c(O)c5c(cc4c(=O)c3c2O)C=CC(C)(C)O5)O1

Standard InChI:  InChI=1S/C23H20O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5-10,24,26H,1-4H3

Standard InChI Key:  ZMJXZBDITYZMTK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278158

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.41

Molecular Weight (Monoisotopic): 392.1260

AlogP: 4.73

#Rotatable Bonds: ┄

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.00

CX Basic pKa: ┄

CX LogP: 4.80

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: 2.48

References

1. Santos CMM, Freitas M, Fernandes E..  (2018)  A comprehensive review on xanthone derivatives as α-glucosidase inhibitors.,  157  [PMID:30282319] [10.1016/j.ejmech.2018.07.073]

Source

Source(1):

• Scientific Literature