(E)-Methyl-3-(3'-hydroxy-4'-methoxyphenyl)-2-(3,4,5-Trimethoxyphenyl)prop-2-enoate

ID: ALA2285674

PubChem CID: 10992376

Max Phase: Preclinical

Molecular Formula: C20H22O7

Molecular Weight: 374.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C(=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C20H22O7/c1-23-16-7-6-12(9-15(16)21)8-14(20(22)27-5)13-10-17(24-2)19(26-4)18(11-13)25-3/h6-11,21H,1-5H3/b14-8+

Standard InChI Key:  XNPMNPFPQXELOC-RIYZIHGNSA-N

Molfile:  

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   15.5866   -5.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3855   -5.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4676   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0702   -3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2378   -6.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6882   -2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8715   -2.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9394   -2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0
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  5 24  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2285674

   methyl (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate

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: 374.39

Molecular Weight (Monoisotopic): 374.1366

AlogP: 3.14

#Rotatable Bonds: 7

Polar Surface Area: 83.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.80

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: 0.52

References

1. Liu Y, Li X, Zhao C, Lu Y, Li W, Liu Z, Feng G, Yang L.  (2013)  Synthesis and insect antifeedant activity of stilbene derivatives against Brontispa longissima Larvae,  22  (5): [10.1007/s00044-012-0212-x]

Source

Source(1):

• Scientific Literature