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

ID: ALA5288057

Chembl Id: CHEMBL5288057

Max Phase: Preclinical

Molecular Formula: C28H32O6

Molecular Weight: 464.56

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H32O6/c1-17(2)7-8-18(3)9-10-19(4)13-14-33-23-15-20(31-5)16-24-26(23)27(30)25-21(29)11-12-22(32-6)28(25)34-24/h7,9,11-13,15-16,29H,8,10,14H2,1-6H3/b18-9+,19-13+

Standard InChI Key:  WRCUEFRMTXVCGD-RPSHFMPKSA-N

Alternative Forms

1. Parent:

   

   ALA5288057

   ---

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: 464.56

Molecular Weight (Monoisotopic): 464.2199

AlogP: 6.69

#Rotatable Bonds: 9

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: 6.62

CX LogD: 6.61

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 1.54

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