NP-MRD: Showing NP-Card for Dictyoquinazol C (NP0004456)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 01:56:43 UTC

Updated at

2021-07-15 16:49:14 UTC

NP-MRD ID

NP0004456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dictyoquinazol C

Provided By

NPAtlas

Description

Dictyoquinazol C belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Dictyoquinazol C is found in Dictyophora indusiata. Based on a literature review very few articles have been published on Dictyoquinazol C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118063D          

 43 45  0  0  0  0            999 V2000
    6.7047    0.7486    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    0.9264   -0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.5669   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.7974   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    0.4353   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.1842   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.5262   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -1.8314   -0.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6828   -1.8932    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.2195    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -4.2246    0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.8147    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -0.9311    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.2172    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    1.4780    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    2.6527    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.6145    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.6157    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.4749   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.5909   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.7756   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.4055    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -1.0488    1.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3438   -1.1045    2.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.0339    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -0.0602    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897    0.6562   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.6895    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    1.2680   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.5979   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.2622   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -2.5681    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -3.3935    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9089    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737    0.0744    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6678    3.5446    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    2.5505   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943    1.7404    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    2.5950   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -2.1467    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.5204    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.3092    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.2236    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25  3  1  0  0  0  0
 20  7  1  0  0  0  0
 19 12  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.7047    0.7486    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    0.9264   -0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.5669   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.7974   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    0.4353   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.1842   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.5262   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -1.8314   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.8932    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.2195    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -4.2246    0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.8147    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -0.9311    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.2172    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    1.4780    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    2.6527    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.6145    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.6157    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.4749   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.5909   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.7756   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.4055    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -1.0488    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.1045    2.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.0339    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -0.0602    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897    0.6562   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.6895    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    1.2680   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.5979   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.2622   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -2.5681    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -3.3935    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9089    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737    0.0744    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6678    3.5446    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    2.5505   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943    1.7404    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    2.5950   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -2.1467    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.5204    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.3092    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.2236    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
 20  7  1  0
 19 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END


  Mrv1652306242118063D          

 43 45  0  0  0  0            999 V2000
    6.7047    0.7486    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    0.9264   -0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.5669   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.7974   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    0.4353   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.1842   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.5262   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -1.8314   -0.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6828   -1.8932    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.2195    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -4.2246    0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.8147    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -0.9311    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.2172    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    1.4780    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    2.6527    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.6145    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.6157    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.4749   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.5909   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.7756   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.4055    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -1.0488    1.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3438   -1.1045    2.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.0339    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -0.0602    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897    0.6562   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.6895    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    1.2680   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.5979   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.2622   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -2.5681    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -3.3935    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9089    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737    0.0744    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6678    3.5446    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    2.5505   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943    1.7404    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    2.5950   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -2.1467    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.5204    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.3092    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.2236    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25  3  1  0  0  0  0
 20  7  1  0  0  0  0
 19 12  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1N1C(=O)C2=C([H])C(OC([H])([H])[H])=C([H])C([H])=C2N(C([H])=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O5/c1-24-13-3-5-16(12(7-13)9-21)20-10-19(11-22)17-6-4-14(25-2)8-15(17)18(20)23/h3-8,11,21H,9-10H2,1-2H3

> <INCHI_KEY>
RFAIUXGESYTSKG-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O5

> <MOLECULAR_WEIGHT>
342.3459

> <EXACT_MASS>
342.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45660975639663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.8381581186666673

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690708225166219

> <JCHEM_PKA_STRONGEST_BASIC>
-2.934084222312295

> <JCHEM_POLAR_SURFACE_AREA>
79.31

> <JCHEM_REFRACTIVITY>
90.77859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2H-quinazoline-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.7047    0.7486    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    0.9264   -0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.5669   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.7974   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    0.4353   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.1842   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.5262   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -1.8314   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.8932    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.2195    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -4.2246    0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.8147    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -0.9311    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.2172    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    1.4780    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    2.6527    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.6145    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.6157    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.4749   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.5909   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.7756   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.4055    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -1.0488    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.1045    2.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.0339    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -0.0602    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897    0.6562   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.6895    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    1.2680   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.5979   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.2622   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -2.5681    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -3.3935    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9089    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737    0.0744    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6678    3.5446    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    2.5505   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943    1.7404    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    2.5950   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -2.1467    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.5204    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.3092    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.2236    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
 20  7  1  0
 19 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.705   0.749   0.029  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.676   0.926  -0.876  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.369   0.567  -0.706  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.425   0.797  -1.706  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.113   0.435  -1.538  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650  -0.184  -0.353  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.281  -0.526  -0.244  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.266  -1.831  -0.276  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.683  -1.893   0.002  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.210  -3.220   0.233  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.439  -4.225   0.182  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.579  -0.815   0.077  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.936  -0.931   0.204  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.718   0.217   0.251  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.190   1.478   0.177  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.918   2.653   0.220  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.307   2.615   0.348  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.825   1.616   0.048  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.048   0.475  -0.001  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.629   0.591  -0.157  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.137   1.776  -0.221  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.571  -0.406   0.619  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.173  -1.049   1.896  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.344  -1.105   2.707  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.921  -0.034   0.447  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.565  -0.060   0.776  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.690   0.656  -0.487  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.791   1.690   0.634  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.769   1.268  -2.609  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.349   0.598  -2.297  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.186  -2.262  -1.337  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.196  -2.568   0.429  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.231  -3.393   0.448  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.395  -1.909   0.265  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.774   0.074   0.347  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.668   3.545   0.879  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.835   2.551  -0.650  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.594   1.740   0.954  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.349   2.595  -0.016  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.953  -2.147   1.763  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.419  -0.520   2.470  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.340  -0.309   3.276  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.613  -0.224   1.234  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   31   32                                             
CONECT    9    8   10   12                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10                                                            
CONECT   12    9   13   19                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   36   37   38                                             
CONECT   18   15   19   39                                                  
CONECT   19   18   20   12                                                  
CONECT   20   19   21    7                                                  
CONECT   21   20                                                            
CONECT   22    6   23   25                                                  
CONECT   23   22   24   40   41                                             
CONECT   24   23   42                                                       
CONECT   25   22    3   43                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

RDKit          3D

43 45  0  0  0  0  0  0  0  0999 V2000
    6.7047    0.7486    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    0.9264   -0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.5669   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.7974   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    0.4353   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.1842   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.5262   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -1.8314   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.8932    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.2195    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -4.2246    0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.8147    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -0.9311    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.2172    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    1.4780    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    2.6527    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    2.6145    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.6157    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.4749   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.5909   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.7756   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.4055    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -1.0488    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.1045    2.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.0339    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -0.0602    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897    0.6562   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.6895    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    1.2680   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.5979   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.2622   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -2.5681    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -3.3935    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.9089    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737    0.0744    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6678    3.5446    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    2.5505   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943    1.7404    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    2.5950   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -2.1467    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.5204    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.3092    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.2236    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
 20  7  1  0
 19 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-Formyl-2,3-dihydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(1H)-quinazolinone	HMDB
Dictyoquinazol C	MeSH

Chemical Formula

C₁₈H₁₈N₂O₅

Average Mass

342.3459 Da

Monoisotopic Mass

342.12157 Da

IUPAC Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde

Traditional Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2H-quinazoline-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC(CO)=C(C=C1)N1CN(C=O)C2=C(C=C(OC)C=C2)C1=O

InChI Identifier

InChI=1S/C18H18N2O5/c1-24-13-3-5-16(12(7-13)9-21)20-10-19(11-22)17-6-4-14(25-2)8-15(17)18(20)23/h3-8,11,21H,9-10H2,1-2H3

InChI Key

RFAIUXGESYTSKG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Dictyophora indusiata	NPAtlas	12502311
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.91	ALOGPS
logP	0.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.78 m³·mol⁻¹	ChemAxon
Polarizability	35.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon