NP-MRD: Showing NP-Card for Pandangolide 1a (NP0006054)

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Record Information

Version

2.0

Created at

2020-12-09 03:08:03 UTC

Updated at

2021-07-15 16:53:43 UTC

NP-MRD ID

NP0006054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pandangolide 1a

Provided By

NPAtlas

Description

Pandangolide 1a is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Pandangolide 1a is found in Cladosporium sp. Pandangolide 1a was first documented in 2005 (PMID: 16180812). Based on a literature review very few articles have been published on Pandangolide 1a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

 37 37  0  0  0  0            999 V2000
   -3.4602   -1.2607   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.4567   -0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5954    0.9503   -0.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4792    1.8002    0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4202    2.0619   -0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8969    2.2644    0.1150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9851    1.5005   -0.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6797    0.5872    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8772    0.1652   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.5558    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.4811    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.7845   -0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3889   -2.8072    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -2.1858   -0.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5522   -1.9923    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -2.8481    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9583    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -2.2906   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -1.2125    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.7044   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.4834   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.4547   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.9125    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7688    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.2816    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    1.1977   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    2.9695   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.9279    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    3.3355    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    2.1669   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.8685   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    1.2214    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.8533    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -1.6817   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -3.6707    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -3.2654   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.6488   -1.3816 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  6  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  0  0  0  0
 12 34  1  6  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END

     RDKit          3D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.4602   -1.2607   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.4567   -0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5954    0.9503   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    1.8002    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.0619   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    2.2644    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    1.5005   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.5872    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8772    0.1652   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.5558    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.4811    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.7845   -0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3889   -2.8072    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -2.1858   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -1.9923    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -2.8481    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9583    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -2.2906   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -1.2125    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.7044   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.4834   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.4547   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.9125    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7688    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.2816    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    1.1977   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    2.9695   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.9279    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    3.3355    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    2.1669   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.8685   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    1.2214    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.8533    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -1.6817   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -3.6707    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -3.2654   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.6488   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  1
  9 33  1  0
 12 34  1  6
 13 35  1  0
 14 36  1  0
 14 37  1  0
M  END


  Mrv1652306242118253D          

 37 37  0  0  0  0            999 V2000
   -3.4602   -1.2607   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.4567   -0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5954    0.9503   -0.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4792    1.8002    0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4202    2.0619   -0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8969    2.2644    0.1150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9851    1.5005   -0.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6797    0.5872    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8772    0.1652   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.5558    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.4811    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.7845   -0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3889   -2.8072    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -2.1858   -0.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5522   -1.9923    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -2.8481    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9583    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -2.2906   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -1.2125    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.7044   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.4834   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.4547   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.9125    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7688    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.2816    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    1.1977   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    2.9695   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.9279    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    3.3355    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    2.1669   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.8685   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    1.2214    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.8533    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -1.6817   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -3.6707    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -3.2654   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.6488   -1.3816 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  6  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  0  0  0  0
 12 34  1  6  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10-/m0/s1

> <INCHI_KEY>
LSLSZASQWJAEHT-GUBZILKMSA-N

> <FORMULA>
C12H20O5

> <MOLECULAR_WEIGHT>
244.287

> <EXACT_MASS>
244.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.90744157166874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,6S,12S)-4,6-dihydroxy-12-methyl-1-oxacyclododecane-2,5-dione

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.912664878666666

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.77133083588993

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.516374624493348

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5288579358871575

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
60.4057

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pandangolide 1a

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.4602   -1.2607   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.4567   -0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5954    0.9503   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    1.8002    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.0619   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    2.2644    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    1.5005   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.5872    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8772    0.1652   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.5558    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.4811    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.7845   -0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3889   -2.8072    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -2.1858   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -1.9923    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -2.8481    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9583    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0776   -0.7044   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3821    0.9125    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7688    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.2816    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 34  1  6
 13 35  1  0
 14 36  1  0
 14 37  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      -3.460  -1.261  -0.610  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.167  -0.457  -0.420  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.595   0.950  -0.106  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.479   1.800   0.422  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.420   2.062  -0.623  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.897   2.264   0.115  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985   1.500  -0.581  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.680   0.587   0.422  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.877   0.165  -0.136  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.811  -0.556   0.790  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.086  -0.481   1.759  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.829  -1.785  -0.020  0.00  0.00           C+0
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HETATM   15  C   UNK     0      -0.552  -1.992   0.643  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.522  -2.848   1.564  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.441  -0.958   0.685  0.00  0.00           O+0
HETATM   18  H   UNK     0      -3.234  -2.291  -0.901  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.976  -1.212   0.389  0.00  0.00           H+0
HETATM   20  H   UNK     0      -4.078  -0.704  -1.319  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.586  -0.483  -1.365  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.050   1.455  -0.974  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.382   0.913   0.682  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.908   2.769   0.730  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.988   1.282   1.276  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.343   1.198  -1.332  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.676   2.970  -1.218  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.814   1.928   1.183  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.167   3.336   0.147  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.777   2.167  -1.012  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.559   0.869  -1.385  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.933   1.221   1.311  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.571   0.853   0.017  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.470  -1.682  -0.913  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.975  -3.671   0.535  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.483  -3.265  -0.726  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.131  -1.649  -1.382  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3   17   21                                             
CONECT    3    2    4   22   23                                             
CONECT    4    3    5   24   25                                             
CONECT    5    4    6   26   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6    8   30   31                                             
CONECT    8    7    9   10   32                                             
CONECT    9    8   33                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   34                                             
CONECT   13   12   35                                                       
CONECT   14   12   15   36   37                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    2                                                       
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

RDKit          3D

37 37  0  0  0  0  0  0  0  0999 V2000
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    3.8772    0.1652   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.5558    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.4811    1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.7845   -0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3889   -2.8072    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3821    0.9125    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9880    1.2816    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    1.1977   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    2.9695   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1672    3.3355    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    2.1669   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.8685   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    1.2214    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.8533    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1311   -1.6488   -1.3816 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
Pandangolide 1	MeSH

Chemical Formula

C₁₂H₂₀O₅

Average Mass

244.2870 Da

Monoisotopic Mass

244.13107 Da

IUPAC Name

(4S,6S,12S)-4,6-dihydroxy-12-methyl-1-oxacyclododecane-2,5-dione

Traditional Name

pandangolide 1a

CAS Registry Number

Not Available

SMILES

C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1

InChI Identifier

InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10-/m0/s1

InChI Key

LSLSZASQWJAEHT-GUBZILKMSA-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
Cladosporium sp.	NPAtlas	16180812

Chemical Taxonomy

Classification

Not classified

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	0.42	ALOGPS
logP	0.91	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.41 m³·mol⁻¹	ChemAxon
Polarizability	24.91 Å³	ChemAxon
Number of Rings	1	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

NPA009964

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042824

Chemspider ID

9862114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11687387

PDB ID

Not Available

ChEBI ID

59875

Good Scents ID

Not Available

References

General References

Gesner S, Cohen N, Ilan M, Yarden O, Carmeli S: Pandangolide 1a, a metabolite of the sponge-associated fungus Cladosporiumsp., and the absolute stereochemistry of pandangolide 1 and iso-cladospolide B. J Nat Prod. 2005 Sep;68(9):1350-3. doi: 10.1021/np0501583. [PubMed:16180812 ]

Showing NP-Card for Pandangolide 1a (NP0006054)

MOL for NP0006054 (Pandangolide 1a)

3D MOL for NP0006054 (Pandangolide 1a)

3D SDF for NP0006054 (Pandangolide 1a)

3D-SDF for NP0006054 (Pandangolide 1a)

PDB for NP0006054 (Pandangolide 1a)

3D PDB for NP0006054 (Pandangolide 1a)

SMILES for NP0006054 (Pandangolide 1a)

INCHI for NP0006054 (Pandangolide 1a)

Structure for NP0006054 (Pandangolide 1a)

3D Structure for NP0006054 (Pandangolide 1a)