NP-MRD: Showing NP-Card for Dictyoquinazol A (NP0004454)

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Record Information

Version

2.0

Created at

2020-12-09 01:56:39 UTC

Updated at

2021-07-15 16:49:14 UTC

NP-MRD ID

NP0004454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dictyoquinazol A

Provided By

NPAtlas

Description

Dictyoquinazol A 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 A is found in Dictyophora indusiata and Phallus indusiatus. Based on a literature review very few articles have been published on Dictyoquinazol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118063D          

 39 41  0  0  0  0            999 V2000
    6.1531    1.1795   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    0.8101    1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.3796    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0323    2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.3932    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.4691    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.9106    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.2087    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.6395    0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.7920    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -2.2277   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -1.3126   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    0.0411    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    0.8997    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    2.2911    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    0.4576    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -0.4489    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -0.0292    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    1.2061    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.1229   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -0.2172   -1.8386 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4255    0.1833   -2.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    0.3022   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.2986   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    1.8099   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    1.8182    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.0874    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.6780    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.9635    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -3.2850   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   -1.7017   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    2.7012   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    2.5087    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    2.7743   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.5076    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.2674   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.3658   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    0.4415   -3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    0.5712   -1.2433 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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23  3  1  0  0  0  0
 18  7  1  0  0  0  0
 17 10  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  8 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.1531    1.1795   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    0.8101    1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.3796    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0323    2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.3932    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.4691    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.9106    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.2087    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.6395    0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.7920    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -2.2277   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -1.3126   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    0.0411    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    0.8997    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    2.2911    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    0.4576    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -0.4489    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -0.0292    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    1.2061    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.1229   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -0.2172   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.1833   -2.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    0.3022   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.2986   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    1.8099   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    1.8182    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.0874    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.6780    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.9635    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -3.2850   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   -1.7017   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    2.7012   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    2.5087    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    2.7743   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.5076    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.2674   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.3658   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    0.4415   -3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    0.5712   -1.2433 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
 18  7  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv1652306242118063D          

 39 41  0  0  0  0            999 V2000
    6.1531    1.1795   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    0.8101    1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.3796    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0323    2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.3932    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.4691    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.9106    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.2087    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.6395    0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.7920    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -2.2277   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -1.3126   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    0.0411    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    0.8997    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    2.2911    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    0.4576    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -0.4489    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -0.0292    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    1.2061    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.1229   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -0.2172   -1.8386 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4255    0.1833   -2.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    0.3022   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.2986   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    1.8099   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    1.8182    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.0874    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.6780    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.9635    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -3.2850   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   -1.7017   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    2.7012   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    2.5087    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    2.7743   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.5076    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.2674   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.3658   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    0.4415   -3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    0.5712   -1.2433 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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23  3  1  0  0  0  0
 18  7  1  0  0  0  0
 17 10  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  8 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1N1C([H])=NC2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3

> <INCHI_KEY>
SHUSJJZZTZAKPD-UHFFFAOYSA-N

> <FORMULA>
C17H16N2O4

> <MOLECULAR_WEIGHT>
312.3199

> <EXACT_MASS>
312.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52769874765697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.5236840090000006

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.663073792296998

> <JCHEM_PKA_STRONGEST_BASIC>
-0.951097948008634

> <JCHEM_POLAR_SURFACE_AREA>
71.36

> <JCHEM_REFRACTIVITY>
87.316

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.1531    1.1795   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    0.8101    1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.3796    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0323    2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.3932    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.4691    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.9106    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.2087    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.6395    0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.7920    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -2.2277   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8327   -1.7017   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       6.153   1.180  -0.062  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.382   0.810   1.060  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.069   0.380   0.914  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.368   0.032   2.050  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.065  -0.393   1.887  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.484  -0.469   0.636  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.131  -0.911   0.461  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.174  -2.209   0.302  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.438  -2.640   0.138  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.482  -1.792   0.123  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.790  -2.228  -0.047  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.831  -1.313  -0.055  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.566   0.041   0.106  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.631   0.900   0.090  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.569   2.291   0.235  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.259   0.458   0.273  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.208  -0.449   0.283  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.886  -0.029   0.452  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.694   1.206   0.594  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.182  -0.123  -0.503  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.523  -0.217  -1.839  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.426   0.183  -2.822  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.484   0.302  -0.340  0.00  0.00           C+0
HETATM   24  H   UNK     0       6.596   0.299  -0.586  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.568   1.810  -0.761  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.988   1.818   0.333  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.812   0.087   3.041  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.470  -0.678   2.752  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.599  -2.963   0.301  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.982  -3.285  -0.171  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.833  -1.702  -0.190  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.572   2.701  -0.036  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.337   2.509   1.309  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.814   2.774  -0.416  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.052   1.508   0.398  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.236  -1.267  -2.082  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.583   0.366  -1.868  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.980   0.442  -3.658  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.021   0.571  -1.243  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   32   33   34                                             
CONECT   16   13   17   35                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19    7                                                  
CONECT   19   18                                                            
CONECT   20    6   21   23                                                  
CONECT   21   20   22   36   37                                             
CONECT   22   21   38                                                       
CONECT   23   20    3   39                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   15                                                            
CONECT   33   15                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   21                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

RDKit          3D

39 41  0  0  0  0  0  0  0  0999 V2000
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    2.1822   -0.1229   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -0.2172   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.1833   -2.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9884    1.8182    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.0874    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.6780    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.9635    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-(2-Hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(3H)-quinazolinone	HMDB
Dictyoquinazol a	MeSH

Chemical Formula

C₁₇H₁₆N₂O₄

Average Mass

312.3199 Da

Monoisotopic Mass

312.11101 Da

IUPAC Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-3,4-dihydroquinazolin-4-one

Traditional Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(CO)=C(C=C1)N1C=NC2=C(C=C(OC)C=C2)C1=O

InChI Identifier

InChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3

InChI Key

SHUSJJZZTZAKPD-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
Phallus indusiatus	LOTUS Database	35616633
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	1.14	ALOGPS
logP	1.52	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.32 m³·mol⁻¹	ChemAxon
Polarizability	32.53 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