NP-MRD: Showing NP-Card for Pyrronazol A2 (NP0012454)

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Record Information

Version

2.0

Created at

2021-01-05 21:49:45 UTC

Updated at

2021-07-15 17:11:48 UTC

NP-MRD ID

NP0012454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrronazol A2

Provided By

NPAtlas

Description

Pyrronazol A2 belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Pyrronazol A2 is found in Nannocystis and Nannocystis pusilla. Pyrronazol A2 was first documented in 2014 (PMID: 24460410). Based on a literature review very few articles have been published on Pyrronazol A2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

 42 44  0  0  0  0            999 V2000
    5.2474    1.4607   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.5473   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.3713   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -0.3415    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.5553    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.2458    3.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.0036    2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.4889    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2734   -0.5023    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.8419    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -2.3656    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.4521   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -1.7779   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.8420   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.5615   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5760   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.7992   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.5253    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    3.7547    1.7573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.1858    0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -3.2088   -0.9049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3321   -3.5972   -1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.3119    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.9773    0.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4186    0.7975   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    2.5135   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.4497   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.2292   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.7871    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.3502    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.3644    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.1994   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.4287   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.7918   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.7434    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.8206   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -3.2603   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -4.4548   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.0934    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.5385   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.9496   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.2006   -1.3885 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  2  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24  3  1  0  0  0  0
 23  9  1  0  0  0  0
 20 15  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
  8 30  1  1  0  0  0
 10 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 20 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
 24 39  1  1  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    5.2474    1.4607   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.5473   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.3713   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -0.3415    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.5553    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.2458    3.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.0036    2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.4889    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2734   -0.5023    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.8419    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -2.3656    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.4521   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -1.7779   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.8420   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.5615   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5760   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.7992   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.5253    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    3.7547    1.7573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.1858    0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -3.2088   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -3.5972   -1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.3119    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.9773    0.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4186    0.7975   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    2.5135   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.4497   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.2292   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.7871    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.3502    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.3644    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.1994   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.4287   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.7918   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.7434    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.8206   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -3.2603   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -4.4548   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.0934    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.5385   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.9496   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.2006   -1.3885 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 12 23  2  0
  8 24  1  0
 24 25  1  0
 24  3  1  0
 23  9  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  1
 10 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  1
 25 40  1  0
 25 41  1  0
 25 42  1  0
M  END


  Mrv1652306242117083D          

 42 44  0  0  0  0            999 V2000
    5.2474    1.4607   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.5473   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.3713   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -0.3415    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.5553    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.2458    3.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.0036    2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.4889    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2734   -0.5023    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.8419    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -2.3656    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.4521   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -1.7779   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.8420   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.5615   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5760   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.7992   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.5253    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    3.7547    1.7573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.1858    0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -3.2088   -0.9049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3321   -3.5972   -1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.3119    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.9773    0.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4186    0.7975   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    2.5135   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.4497   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.2292   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.7871    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.3502    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.3644    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.1994   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.4287   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.7918   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.7434    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.8206   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -3.2603   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -4.4548   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.0934    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.5385   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.9496   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.2006   -1.3885 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  2  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24  3  1  0  0  0  0
 23  9  1  0  0  0  0
 20 15  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
  8 30  1  1  0  0  0
 10 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 20 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
 24 39  1  1  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(/[H])C1=C([H])C([H])=C(Cl)N1[H])\C1=NC(=C([H])O1)[C@@]1([H])OC(=O)C([H])=C(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN2O5/c1-9-13(23-2)6-15(22)25-16(9)12-8-24-17(20-12)10(7-21)5-11-3-4-14(18)19-11/h3-6,8-9,16,19,21H,7H2,1-2H3/b10-5-/t9-,16+/m1/s1

> <INCHI_KEY>
ZFKNRTLKFAAYBN-WMETXBJESA-N

> <FORMULA>
C17H17ClN2O5

> <MOLECULAR_WEIGHT>
364.78

> <EXACT_MASS>
364.0825994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20020119693733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6S)-6-{2-[(1Z)-1-(5-chloro-1H-pyrrol-2-yl)-3-hydroxyprop-1-en-2-yl]-1,3-oxazol-4-yl}-4-methoxy-5-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
1.532621996666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.491417795006953

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.465668142662313

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7668705330339797

> <JCHEM_POLAR_SURFACE_AREA>
97.58

> <JCHEM_REFRACTIVITY>
92.1487

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S)-6-{2-[(1Z)-1-(5-chloro-1H-pyrrol-2-yl)-3-hydroxyprop-1-en-2-yl]-1,3-oxazol-4-yl}-4-methoxy-5-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    5.2474    1.4607   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.5473   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.3713   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -0.3415    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.5553    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.2458    3.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.0036    2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.4889    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2734   -0.5023    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.8419    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -2.3656    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.4521   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -1.7779   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.8420   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.5615   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5760   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.7992   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.5253    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    3.7547    1.7573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.1858    0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -3.2088   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -3.5972   -1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.3119    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.9773    0.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4186    0.7975   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    2.5135   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.4497   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.2292   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.7871    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.3502    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.3644    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.1994   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.4287   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.7918   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.7434    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.8206   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -3.2603   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -4.4548   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.0934    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.5385   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.9496   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.2006   -1.3885 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 12 23  2  0
  8 24  1  0
 24 25  1  0
 24  3  1  0
 23  9  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  1
 10 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  1
 25 40  1  0
 25 41  1  0
 25 42  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       5.247   1.461  -1.251  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.177   0.547  -1.150  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.429   0.371  -0.003  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.957  -0.342   0.970  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.215  -0.555   2.192  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.734  -1.246   3.127  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.960  -0.004   2.316  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.264   0.489   1.211  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.273  -0.502   0.730  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.488  -1.842   0.611  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.614  -2.366   0.156  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.555  -1.452  -0.037  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.890  -1.778  -0.548  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.809  -0.842  -0.700  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.624   0.562  -0.388  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.866   1.576  -1.315  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.653   2.799  -0.737  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.276   2.525   0.560  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -2.877   3.755   1.757  0.00  0.00          Cl+0
HETATM   20  N   UNK     0      -3.268   1.186   0.740  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.224  -3.209  -0.905  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.332  -3.597  -1.905  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.996  -0.312   0.320  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.100   0.977   0.079  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.419   0.798  -1.268  0.00  0.00           C+0
HETATM   26  H   UNK     0       4.942   2.514  -1.067  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.576   1.450  -2.333  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.104   1.229  -0.622  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.942  -0.787   0.900  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.638   1.350   1.601  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.416  -2.364   0.855  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.779  -1.199  -1.098  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.175   1.429  -2.337  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.744   3.792  -1.157  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.035   0.743   1.645  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.005  -3.821  -0.006  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.255  -3.260  -1.241  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.884  -4.455  -1.664  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.236   2.093   0.189  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.593   1.539  -1.385  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.160   0.950  -2.078  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.989  -0.201  -1.389  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   24   30                                             
CONECT    9    8   10   23                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   15   35                                                  
CONECT   21   13   22   36   37                                             
CONECT   22   21   38                                                       
CONECT   23   12    9                                                       
CONECT   24    8   25    3   39                                             
CONECT   25   24   40   41   42                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   14                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   25                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

RDKit          3D

42 44  0  0  0  0  0  0  0  0999 V2000
    5.2474    1.4607   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.5473   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.3713   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -0.3415    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.5553    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.2458    3.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.0036    2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.4889    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2734   -0.5023    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.8419    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -2.3656    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.4521   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -1.7779   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.8420   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.5615   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5760   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.7992   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.5253    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    3.7547    1.7573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.1858    0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -3.2088   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -3.5972   -1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.3119    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.9773    0.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4186    0.7975   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    2.5135   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.4497   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.2292   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.7871    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.3502    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.3644    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.1994   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.4287   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.7918   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.7434    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.8206   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -3.2603   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -4.4548   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.0934    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.5385   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.9496   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.2006   -1.3885 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 12 23  2  0
  8 24  1  0
 24 25  1  0
 24  3  1  0
 23  9  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  1
 10 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  1
 25 40  1  0
 25 41  1  0
 25 42  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₁₇ClN₂O₅

Average Mass

364.7800 Da

Monoisotopic Mass

364.08260 Da

IUPAC Name

(5S,6S)-6-{2-[(1Z)-1-(5-chloro-1H-pyrrol-2-yl)-3-hydroxyprop-1-en-2-yl]-1,3-oxazol-4-yl}-4-methoxy-5-methyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

(5S,6S)-6-{2-[(1Z)-1-(5-chloro-1H-pyrrol-2-yl)-3-hydroxyprop-1-en-2-yl]-1,3-oxazol-4-yl}-4-methoxy-5-methyl-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)O[C@@H]([C@@H]1C)C1=COC(=N1)C(\CO)=C/C1=CC=C(Cl)N1

InChI Identifier

InChI=1S/C17H17ClN2O5/c1-9-13(23-2)6-15(22)25-16(9)12-8-24-17(20-12)10(7-21)5-11-3-4-14(18)19-11/h3-6,8-9,16,19,21H,7H2,1-2H3/b10-5-/t9-,16+/m1/s1

InChI Key

ZFKNRTLKFAAYBN-WMETXBJESA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Nannocystis	NPAtlas	24460410
Nannocystis pusilla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

2,4-disubstituted 1,3-oxazole
Dihydropyranone
Aryl chloride
Aryl halide
Substituted pyrrole
Azole
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Pyrrole
Oxazole
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organohalogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.74	ALOGPS
logP	1.53	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.47	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.15 m³·mol⁻¹	ChemAxon
Polarizability	35.2 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

External Links

NPAtlas ID

NPA014207

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jansen R, Sood S, Huch V, Kunze B, Stadler M, Muller R: Pyrronazols, metabolites from the myxobacteria Nannocystis pusilla and N. exedens, are unusual chlorinated pyrone-oxazole-pyrroles. J Nat Prod. 2014 Feb 28;77(2):320-6. doi: 10.1021/np400877r. Epub 2014 Jan 24. [PubMed:24460410 ]

Showing NP-Card for Pyrronazol A2 (NP0012454)

MOL for NP0012454 (Pyrronazol A2)

3D MOL for NP0012454 (Pyrronazol A2)

3D SDF for NP0012454 (Pyrronazol A2)

3D-SDF for NP0012454 (Pyrronazol A2)

PDB for NP0012454 (Pyrronazol A2)

3D PDB for NP0012454 (Pyrronazol A2)

SMILES for NP0012454 (Pyrronazol A2)

INCHI for NP0012454 (Pyrronazol A2)

Structure for NP0012454 (Pyrronazol A2)

3D Structure for NP0012454 (Pyrronazol A2)