2-methoxy-5-methyl-6-methoxymethyl-p-benzoquinon

ID: ALA2229526

PubChem CID: 60203128

Max Phase: Preclinical

Molecular Formula: C10H12O4

Molecular Weight: 196.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC1=C(C)C(=O)C=C(OC)C1=O

Standard InChI:  InChI=1S/C10H12O4/c1-6-7(5-13-2)10(12)9(14-3)4-8(6)11/h4H,5H2,1-3H3

Standard InChI Key:  DENRMFYMQMGYPD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0058   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -4.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  3  8  2  0
  1  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229526

   2-Methoxy-5-methyl-6-methoxymethyl-p-benzoquinone

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: 196.20

Molecular Weight (Monoisotopic): 196.0736

AlogP: 0.63

#Rotatable Bonds: 3

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.62

Np Likeness Score: 1.81

References

1. Chen JT, Su HJ, Huang JW..  (2012)  Isolation and identification of secondary metabolites of Clitocybe nuda responsible for inhibition of zoospore germination of Phytophthora capsici.,  60  (30): [PMID:22738079] [10.1021/jf301570y]

Source

Source(1):

• Scientific Literature