1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbuta-1,3-dien-1-yl)-9H-xanthen-9-one

ID: ALA5281336

Max Phase: Preclinical

Molecular Formula: C24H26O7

Molecular Weight: 426.47

Names and Identifiers

Canonical SMILES:  C=C(C)/C=C/c1c(O)cc2oc3cc(O)c(OC)c(CCC(C)(C)O)c3c(=O)c2c1O

Standard InChI:  InChI=1S/C24H26O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6-7,10-11,25-27,29H,1,8-9H2,2-5H3/b7-6+

Standard InChI Key:  HBPDNGKXELQZNQ-VOTSOKGWSA-N

Molfile:  

 
     RDKit          2D

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    0.7161    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 29  1  0
 29 12  2  0
  2 30  1  0
  2 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281336

   ---

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: 426.47

Molecular Weight (Monoisotopic): 426.1679

AlogP: 4.36

#Rotatable Bonds: 6

Polar Surface Area: 120.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.35

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: 2.06

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