1,3,5,8-tetrahydroxy-4-(3-methylbut-2-en-1-yl)-2-(3-methylbuta-1,3-dien-1-yl)-9H-xanthen-9-one

ID: ALA5287666

Max Phase: Preclinical

Molecular Formula: C23H22O6

Molecular Weight: 394.42

Names and Identifiers

Canonical SMILES:  C=C(C)/C=C/c1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O

Standard InChI:  InChI=1S/C23H22O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-7,9-10,24-27H,1,8H2,2-4H3/b7-5+

Standard InChI Key:  YFPVXONDUXHVEU-FNORWQNLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287666

   ---

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: 394.42

Molecular Weight (Monoisotopic): 394.1416

AlogP: 4.87

#Rotatable Bonds: 4

Polar Surface Area: 111.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 6.28

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: 2.41

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