1-((3,6-dimethylhepta-2,5-dien-1-yl)oxy)-8-hydroxy-3,5-dimethoxy-9H-xanthen-9-one

ID: ALA5276802

Chembl Id: CHEMBL5276802

Max Phase: Preclinical

Molecular Formula: C24H26O6

Molecular Weight: 410.47

Names and Identifiers

Canonical SMILES:  COc1cc(OC/C=C(\C)CC=C(C)C)c2c(=O)c3c(O)ccc(OC)c3oc2c1

Standard InChI:  InChI=1S/C24H26O6/c1-14(2)6-7-15(3)10-11-29-19-12-16(27-4)13-20-22(19)23(26)21-17(25)8-9-18(28-5)24(21)30-20/h6,8-10,12-13,25H,7,11H2,1-5H3/b15-10+

Standard InChI Key:  YTWQFBINWCVBJG-XNTDXEJSSA-N

Alternative Forms

1. Parent:

   

   ALA5276802

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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: 410.47

Molecular Weight (Monoisotopic): 410.1729

AlogP: 5.35

#Rotatable Bonds: 7

Polar Surface Area: 78.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 5.41

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: 1.67

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