3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbuta-1,3-dien-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one

ID: ALA5278005

Max Phase: Preclinical

Molecular Formula: C24H22O7

Molecular Weight: 422.43

Names and Identifiers

Canonical SMILES:  C=C(C)/C=C/c1c(OC)c(O)cc2oc3cc4c(c(O)c3c(=O)c12)C=C(O)C(C)(C)O4

Standard InChI:  InChI=1S/C24H22O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6-10,25-27H,1H2,2-5H3/b7-6+

Standard InChI Key:  URLJPCIWDYVOCZ-VOTSOKGWSA-N

Molfile:  

 
     RDKit          2D

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  4 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278005

   ---

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: 422.43

Molecular Weight (Monoisotopic): 422.1366

AlogP: 5.03

#Rotatable Bonds: 3

Polar Surface Area: 109.36

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.78

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: 2.21

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