1-{2,4-Dihydroxy-5-[3-(3,4,5-trimethoxyphenyl)-2-propenoyl]phenyl}-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one

ID: ALA2282423

PubChem CID: 76327161

Max Phase: Preclinical

Molecular Formula: C30H30O10

Molecular Weight: 550.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(O)cc2O)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H30O10/c1-35-25-11-17(12-26(36-2)29(25)39-5)7-9-21(31)19-15-20(24(34)16-23(19)33)22(32)10-8-18-13-27(37-3)30(40-6)28(14-18)38-4/h7-16,33-34H,1-6H3/b9-7+,10-8+

Standard InChI Key:  QMSOYQWPUQBWKV-FIFLTTCUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2282423

   (E)-1-[2,4-dihydroxy-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-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: 550.56

Molecular Weight (Monoisotopic): 550.1839

AlogP: 4.94

#Rotatable Bonds: 12

Polar Surface Area: 129.98

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.36

CX Basic pKa: ┄

CX LogP: 5.55

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: 0.34

References

1. Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M.  (2013)  Synthesis and antimicrobial activity of bischalcone derivatives,  22  (4): [10.1007/s00044-012-0137-4]

Source

Source(1):

• Scientific Literature