NP-MRD: Showing NP-Card for Pilatin (NP0021041)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:20:42 UTC

Updated at

2021-07-15 17:35:17 UTC

NP-MRD ID

NP0021041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pilatin

Provided By

NPAtlas

Description

Pilatin is found in Flagelloscypha and Flagelloscypha pilatii strain JK 322. Pilatin was first documented in 1988 (PMID: 3209467). Based on a literature review very few articles have been published on 8-formyl-6,10-dihydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.0¹,⁹.0²,⁶]Tridec-7-en-5-yl hex-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120403D          

 54 57  0  0  0  0            999 V2000
    4.9119    1.4827   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    1.4853   -1.6716 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5756    0.3825   -0.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1936    0.5921   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.3244   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.1153    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.9590    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.0386    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7869    0.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6571   -1.9122    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1549   -1.5659    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.1866    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.1061    1.6024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6770   -1.2262    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4698   -1.0153   -0.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1750   -2.1746   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.0547   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    1.0326   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.0894   -2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    3.0430   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.1929    0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5562    0.4579    0.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2450    0.0244    1.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8143    0.6278    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    0.1810    3.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.8909    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.4265    0.9314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2030    3.3192    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.4322   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    1.9993   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.0609   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    1.4549   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    2.4742   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.5037    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.5998   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.5326    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.2400   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.1906    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.9485    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -2.0493    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.4571    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.8761    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -2.9621    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -3.7493    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -1.9213    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.1910    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -1.7994   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -2.6318   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.0139   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    2.0417   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    0.9972    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.2066   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    2.9169    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    4.2245    0.4100 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 18  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15  9  1  0  0  0  0
 23 21  1  0  0  0  0
 23 14  1  0  0  0  0
 27 21  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  9 38  1  1  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  6  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 27 53  1  1  0  0  0
 28 54  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.9119    1.4827   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    1.4853   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    0.3825   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.5921   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.3244   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.1153    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.9590    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.0386    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7869    0.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6571   -1.9122    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1549   -1.5659    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.1866    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.1061    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -1.2262    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4698   -1.0153   -0.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1750   -2.1746   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.0547   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    1.0326   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.0894   -2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    3.0430   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.1929    0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5562    0.4579    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.0244    1.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8143    0.6278    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    0.1810    3.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.8909    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.4265    0.9314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2030    3.3192    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.4322   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    1.9993   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.0609   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    1.4549   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    2.4742   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.5037    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.5998   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.5326    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.2400   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.1906    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.9485    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -2.0493    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.4571    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.8761    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -2.9621    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -3.7493    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -1.9213    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.1910    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -1.7994   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -2.6318   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.0139   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    2.0417   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    0.9972    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.2066   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    2.9169    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    4.2245    0.4100 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21 18  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 15  9  1  0
 23 21  1  0
 23 14  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  9 38  1  1
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  6
 16 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 27 53  1  1
 28 54  1  0
M  END


  Mrv1652306242120403D          

 54 57  0  0  0  0            999 V2000
    4.9119    1.4827   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    1.4853   -1.6716 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5756    0.3825   -0.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1936    0.5921   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.3244   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.1153    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.9590    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.0386    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7869    0.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6571   -1.9122    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1549   -1.5659    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.1866    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.1061    1.6024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6770   -1.2262    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4698   -1.0153   -0.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1750   -2.1746   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.0547   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    1.0326   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.0894   -2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    3.0430   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.1929    0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5562    0.4579    0.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2450    0.0244    1.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8143    0.6278    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    0.1810    3.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.8909    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.4265    0.9314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2030    3.3192    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.4322   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    1.9993   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.0609   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    1.4549   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    2.4742   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.5037    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.5998   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.5326    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.2400   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.1906    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.9485    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -2.0493    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.4571    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.8761    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -2.9621    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -3.7493    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -1.9213    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.1910    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -1.7994   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -2.6318   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.0139   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    2.0417   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    0.9972    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.2066   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    2.9169    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    4.2245    0.4100 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 18  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15  9  1  0  0  0  0
 23 21  1  0  0  0  0
 23 14  1  0  0  0  0
 27 21  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  9 38  1  1  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  6  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 27 53  1  1  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC(=O)[C@@]23C([H])([H])[C@@]12C(C([H])=O)=C([H])[C@@]1(O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]31[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-4-5-6-7-14(23)27-15-18(2,3)9-13-20-11-19(20,16(24)28-17(20)25)12(10-22)8-21(13,15)26/h6-8,10,13,15-16,24,26H,4-5,9,11H2,1-3H3/b7-6+/t13-,15+,16+,19+,20-,21-/m0/s1

> <INCHI_KEY>
FGNPPWFDUWSHQL-UHFFFAOYSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.692457671259106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R,6S,9S,10R)-8-formyl-6,10-dihydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{2,6}]tridec-7-en-5-yl (2E)-hex-2-enoate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9070635066666675

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.127221419087405

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.678637361868013

> <JCHEM_PKA_STRONGEST_BASIC>
-3.625778097582762

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
98.72319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6S,9S,10R)-8-formyl-6,10-dihydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{2,6}]tridec-7-en-5-yl (2E)-hex-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.9119    1.4827   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    1.4853   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    0.3825   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.5921   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.3244   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.1153    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.9590    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.0386    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7869    0.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6571   -1.9122    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1549   -1.5659    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.1866    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.1061    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -1.2262    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4698   -1.0153   -0.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1750   -2.1746   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.0547   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    1.0326   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.0894   -2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    3.0430   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.1929    0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5562    0.4579    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.0244    1.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8143    0.6278    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    0.1810    3.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.8909    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.4265    0.9314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2030    3.3192    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.4322   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    1.9993   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.0609   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    1.4549   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    2.4742   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.5037    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.5998   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.5326    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.2400   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.1906    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.9485    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -2.0493    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.4571    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.8761    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -2.9621    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -3.7493    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -1.9213    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.1910    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -1.7994   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -2.6318   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.0139   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    2.0417   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    0.9972    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.2066   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    2.9169    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    4.2245    0.4100 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21 18  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 15  9  1  0
 23 21  1  0
 23 14  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  9 38  1  1
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  6
 16 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 27 53  1  1
 28 54  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       4.912   1.483  -2.820  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.873   1.485  -1.672  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.576   0.383  -0.672  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.194   0.592  -0.142  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.265  -0.324  -0.296  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.929  -0.115   0.219  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.677   0.959   0.816  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.904  -1.039   0.091  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.404  -0.787   0.619  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.657  -1.912   1.601  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.155  -1.566   2.984  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.029  -3.187   1.080  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.158  -2.106   1.602  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.677  -1.226   0.489  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.470  -1.015  -0.400  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.175  -2.175  -1.127  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.738   0.055  -1.336  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.565   1.033  -1.103  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.769   2.089  -2.146  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.557   3.043  -1.967  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.315   1.193   0.111  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.556   0.458   0.424  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.245   0.024   1.021  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.814   0.628   2.303  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.844   0.181   3.486  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.314   1.891   2.036  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.012   2.426   0.931  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.203   3.319   0.230  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.648   0.432  -3.072  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.381   1.999  -3.680  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.985   2.061  -2.575  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.902   1.455  -2.039  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.749   2.474  -1.140  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.254   0.504   0.197  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.706  -0.600  -1.143  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.024   1.533   0.364  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.493  -1.240  -0.809  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.409   0.191   1.092  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.876  -1.948   3.104  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.812  -2.049   3.710  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.149  -0.457   3.058  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.802  -3.876   0.657  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.656  -2.962   0.233  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.500  -3.749   1.864  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.595  -1.921   2.582  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.411  -3.191   1.383  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.410  -1.799  -0.082  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.040  -2.632  -1.284  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.190   0.014  -2.302  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.233   2.042  -3.078  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.284   0.997   1.075  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.032  -0.207  -0.295  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.925   2.917   1.326  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.556   4.224   0.410  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15   38                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   39   40   41                                             
CONECT   12   10   42   43   44                                             
CONECT   13   10   14   45   46                                             
CONECT   14   13   15   23   47                                             
CONECT   15   14   16   17    9                                             
CONECT   16   15   48                                                       
CONECT   17   15   18   49                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23   27                                             
CONECT   22   21   23   51   52                                             
CONECT   23   22   24   21   14                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   21   53                                             
CONECT   28   27   54                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    4.9119    1.4827   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    1.4853   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    0.3825   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.5921   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.3244   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.1153    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.9590    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.0386    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7869    0.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6571   -1.9122    1.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1549   -1.5659    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -3.1866    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.1061    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -1.2262    0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4698   -1.0153   -0.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1750   -2.1746   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.0547   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    1.0326   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.0894   -2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    3.0430   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.1929    0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5562    0.4579    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.0244    1.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8143    0.6278    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    0.1810    3.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.8909    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.4265    0.9314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2030    3.3192    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.4322   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    1.9993   -3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.0609   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    1.4549   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    2.4742   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.5037    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.5998   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.5326    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.2400   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.1906    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.9485    3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -2.0493    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.4571    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -3.8761    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -2.9621    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -3.7493    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -1.9213    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -3.1910    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -1.7994   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -2.6318   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.0139   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    2.0417   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    0.9972    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.2066   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    2.9169    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    4.2245    0.4100 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21 18  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 15  9  1  0
 23 21  1  0
 23 14  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  9 38  1  1
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  6
 16 48  1  0
 17 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 27 53  1  1
 28 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
8-Formyl-6,10-dihydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.0,.0,]tridec-7-en-5-yl hex-2-enoic acid	Generator

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

(1R,2S,5R,6S,9S,10R)-8-formyl-6,10-dihydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{2,6}]tridec-7-en-5-yl (2E)-hex-2-enoate

Traditional Name

(1R,2S,5R,6S,9S,10R)-8-formyl-6,10-dihydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{2,6}]tridec-7-en-5-yl (2E)-hex-2-enoate

CAS Registry Number

Not Available

SMILES

CCCC=CC(=O)OC1C(C)(C)CC2C34CC3(C(O)OC4=O)C(C=O)=CC12O

InChI Identifier

InChI=1S/C21H26O7/c1-4-5-6-7-14(23)27-15-18(2,3)9-13-20-11-19(20,16(24)28-17(20)25)12(10-22)8-21(13,15)26/h6-8,10,13,15-16,24,26H,4-5,9,11H2,1-3H3

InChI Key

FGNPPWFDUWSHQL-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
Flagelloscypha	NPAtlas	3209467
Flagelloscypha pilatii strain JK 322	Fungi	KNApSAcK

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	2.27	ALOGPS
logP	1.91	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.72 m³·mol⁻¹	ChemAxon
Polarizability	39.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012819

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78410109

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Heim J, Anke T, Mocek U, Steffan B, Steglich W: Antibiotics from basidiomycetes. XXIX: Pilatin, a new antibiotically active marasmane derivative from cultures of Flagelloscypha pilatii agerer. J Antibiot (Tokyo). 1988 Dec;41(12):1752-7. doi: 10.7164/antibiotics.41.1752. [PubMed:3209467 ]

Showing NP-Card for Pilatin (NP0021041)

MOL for NP0021041 (Pilatin)

3D MOL for NP0021041 (Pilatin)

3D SDF for NP0021041 (Pilatin)

3D-SDF for NP0021041 (Pilatin)

PDB for NP0021041 (Pilatin)

3D PDB for NP0021041 (Pilatin)

SMILES for NP0021041 (Pilatin)

INCHI for NP0021041 (Pilatin)

Structure for NP0021041 (Pilatin)

3D Structure for NP0021041 (Pilatin)