1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbuta-1,3-dien-1-yl)-9H-xanthen-9-one

ID: ALA5280071

Max Phase: Preclinical

Molecular Formula: C25H26O7

Molecular Weight: 438.48

Names and Identifiers

Canonical SMILES:  C=C(C)/C=C/c1c(OC)c(OC)cc2oc3cc(O)c(CC(O)C(=C)C)c(O)c3c(=O)c12

Standard InChI:  InChI=1S/C25H26O7/c1-12(2)7-8-14-21-19(11-20(30-5)25(14)31-6)32-18-10-17(27)15(9-16(26)13(3)4)23(28)22(18)24(21)29/h7-8,10-11,16,26-28H,1,3,9H2,2,4-6H3/b8-7+

Standard InChI Key:  OBBTYSUZBXZYBV-BQYQJAHWSA-N

Molfile:  

 
     RDKit          2D

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    0.7161   -0.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 32  1  0
 32 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280071

   ---

Molecule Features

Natural Product: No

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: 438.48

Molecular Weight (Monoisotopic): 438.1679

AlogP: 4.44

#Rotatable Bonds: 7

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.71

CX Basic pKa: ┄

CX LogP: 4.75

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: 2.09

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