2-(3,4-diisopropoxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one

ID: ALA2235243

Chembl Id: CHEMBL2235243

PubChem CID: 15108684

Max Phase: Preclinical

Molecular Formula: C21H22O7

Molecular Weight: 386.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)cc1OC(C)C

Standard InChI:  InChI=1S/C21H22O7/c1-10(2)26-16-6-5-12(7-18(16)27-11(3)4)17-9-14(23)19-13(22)8-15(24)20(25)21(19)28-17/h5-11,22,24-25H,1-4H3

Standard InChI Key:  RZVLXOKVBLWLNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2235243

   2-[3,4-Di(propan-2-yloxy)phenyl]-5,7,8-trihydroxychromen-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.40

Molecular Weight (Monoisotopic): 386.1366

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.79

CX Basic pKa: ┄

CX LogP: 3.94

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: 0.82

References

1. Phosrithong N, Samee W, Ungwitayatorn J.  (2012)  3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors,  21  (5): [10.1007/s00044-011-9570-z]

Source

Source(1):

• Scientific Literature