NP-MRD: Showing NP-Card for PP-V (NP0006072)

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Record Information

Version

2.0

Created at

2020-12-09 03:08:49 UTC

Updated at

2021-07-15 16:53:46 UTC

NP-MRD ID

NP0006072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PP-V

Provided By

NPAtlas

Description

PP-V belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. PP-V is found in Penicillium sp. PP-V was first documented in 2000 (PMID: 16232932). Based on a literature review very few articles have been published on PP-V (PMID: 33287158).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

 55 57  0  0  0  0            999 V2000
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   -2.7045   -0.3950   -0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2338   -0.3023   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3850    0.0994   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118253D          

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   -4.9910   -1.6479   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.6735   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    1.1873    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.2242    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    1.5648    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -0.2014   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -1.4574   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -0.2565    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -1.9685   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -1.5495   -4.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.7511   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    0.5481   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    0.5990    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    0.6863    3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652    1.1205   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    0.4330    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.2744    0.7873 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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 10  1  0  0  0  0
 30 14  1  0  0  0  0
 28 18  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 19 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(\[H])C1=NC([H])=C2C(C([H])=C3\C(=C(/O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)O[C@]3(C2=O)C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO6/c1-3-4-5-6-7-8-18(25)20-17-12-14-11-15(9-10-19(26)27)24-13-16(14)21(28)23(17,2)30-22(20)29/h9-13,25H,3-8H2,1-2H3,(H,26,27)/b10-9-,20-18+/t23-/m1/s1

> <INCHI_KEY>
TYLCHVKPMJNALF-OYAKOLDKSA-N

> <FORMULA>
C23H25NO6

> <MOLECULAR_WEIGHT>
411.454

> <EXACT_MASS>
411.168187529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.540983294711026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-[(3E,9aR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxo-2H,3H,9H,9aH-furo[3,2-g]isoquinolin-6-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.0428324799276822

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.858465865634193

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8335753977272318

> <JCHEM_PKA_STRONGEST_BASIC>
3.9396117685143865

> <JCHEM_POLAR_SURFACE_AREA>
113.79

> <JCHEM_REFRACTIVITY>
112.65259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[(3E,9aR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxofuro[3,2-g]isoquinolin-6-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -7.3217   -0.6000    2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -0.6825    2.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -1.5071    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -0.9589    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    0.4218    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    0.5166    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.3950   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.3023   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.6656    0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.0994   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    0.5437   -2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.6244   -3.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.8801   -3.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    0.0682   -2.6491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3898   -1.4020   -3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.3587   -2.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    0.5719   -3.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.4264   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    0.5225   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    0.5802   -0.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    0.5560    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    0.6031    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    0.6522    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    0.6667    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    0.7175    1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977    0.6355   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.4585    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.3967   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.2867   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.2041   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956    0.1440    3.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6612   -0.2724    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7423   -1.5859    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    0.3168    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -1.2107    3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -1.6590    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -2.5138    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452   -0.9369    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -1.6479   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.6735   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    1.1873    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.2242    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    1.5648    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -0.2014   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -1.4574   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -0.2565    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -1.9685   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -1.5495   -4.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.7511   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    0.5481   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    0.5990    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    0.6863    3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652    1.1205   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    0.4330    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.2744    0.7873 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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 10  1  0
 30 14  1  0
 28 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  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      -7.322  -0.600   2.624  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.828  -0.683   2.779  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.204  -1.507   1.683  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.458  -0.959   0.309  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.929   0.422   0.109  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.434   0.517   0.309  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.704  -0.395  -0.685  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.234  -0.302  -0.490  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.690  -0.666   0.764  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.385   0.099  -1.410  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.589   0.544  -2.792  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.673   0.624  -3.386  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.671   0.880  -3.375  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.569   0.068  -2.649  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.390  -1.402  -3.030  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.984   0.359  -2.748  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.539   0.572  -3.885  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.853   0.426  -1.583  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.236   0.523  -1.639  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.977   0.580  -0.526  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.531   0.556   0.717  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.268   0.603   1.952  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.553   0.652   2.049  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.447   0.667   0.953  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.697   0.718   1.260  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.198   0.636  -0.365  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.122   0.459   0.807  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.329   0.397  -0.310  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.880   0.287  -0.222  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.084   0.204  -1.233  0.00  0.00           C+0
HETATM   31  H   UNK     0      -7.696   0.144   3.371  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.661  -0.272   1.642  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.742  -1.586   2.946  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.354   0.317   2.876  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.629  -1.211   3.735  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.135  -1.659   1.849  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.685  -2.514   1.729  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.545  -0.937   0.070  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.991  -1.648  -0.416  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.101   0.674  -0.979  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.481   1.187   0.670  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.143   0.224   1.325  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.121   1.565   0.128  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.991  -0.201  -1.720  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.962  -1.457  -0.390  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.044  -0.257   1.626  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.082  -1.968  -2.370  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.770  -1.550  -4.065  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.365  -1.751  -2.874  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.681   0.548  -2.635  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.720   0.599   2.920  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.997   0.686   3.103  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.665   1.121  -1.103  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.676   0.433   1.792  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.448   0.274   0.787  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34   35                                             
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   10                                                  
CONECT    9    8   46                                                       
CONECT   10    8   11   30                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   30                                             
CONECT   15   14   47   48   49                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   51                                                  
CONECT   23   22   24   52                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   53                                                       
CONECT   27   21   28   54                                                  
CONECT   28   27   29   18                                                  
CONECT   29   28   30   55                                                  
CONECT   30   29   10   14                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   19                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

RDKit          3D

55 57  0  0  0  0  0  0  0  0999 V2000
   -7.3217   -0.6000    2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -0.6825    2.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -1.5071    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -0.9589    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    0.4218    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    0.5166    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.3950   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.3023   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.6656    0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.0994   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    0.5437   -2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.6244   -3.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.8801   -3.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    0.0682   -2.6491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3898   -1.4020   -3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.3587   -2.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    0.5719   -3.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.4264   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    0.5225   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    0.5802   -0.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    0.5560    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    0.6031    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    0.6522    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    0.6667    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    0.7175    1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977    0.6355   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.4585    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.3967   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.2867   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.2041   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956    0.1440    3.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6612   -0.2724    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7423   -1.5859    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    0.3168    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -1.2107    3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -1.6590    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -2.5138    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452   -0.9369    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -1.6479   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.6735   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    1.1873    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.2242    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    1.5648    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -0.2014   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -1.4574   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -0.2565    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -1.9685   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -1.5495   -4.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.7511   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    0.5481   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    0.5990    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    0.6863    3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652    1.1205   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    0.4330    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.2744    0.7873 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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 10  1  0
 30 14  1  0
 28 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2Z)-3-[(9AR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxo-2H,3H,9H,9ah-furo[3,2-g]isoquinolin-6-yl]prop-2-enoate	Generator

Chemical Formula

C₂₃H₂₅NO₆

Average Mass

411.4540 Da

Monoisotopic Mass

411.16819 Da

IUPAC Name

(2Z)-3-[(3E,9aR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxo-2H,3H,9H,9aH-furo[3,2-g]isoquinolin-6-yl]prop-2-enoic acid

Traditional Name

(2Z)-3-[(3E,9aR)-3-(1-hydroxyoctylidene)-9a-methyl-2,9-dioxofuro[3,2-g]isoquinolin-6-yl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(O)=C1C(=O)O[C@]2(C)C1=CC1=CC(\C=C/C(O)=O)=NC=C1C2=O

InChI Identifier

InChI=1S/C23H25NO6/c1-3-4-5-6-7-8-18(25)20-17-12-14-11-15(9-10-19(26)27)24-13-16(14)21(28)23(17,2)30-22(20)29/h9-13,25H,3-8H2,1-2H3,(H,26,27)/b10-9-,20-18?/t23-/m1/s1

InChI Key

TYLCHVKPMJNALF-OYAKOLDKSA-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
Penicillium sp.	NPAtlas	16232932

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Alpha-acyloxy ketone
Pyridine
Gamma butyrolactone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Enol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.46	ALOGPS
logP	3.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.65 m³·mol⁻¹	ChemAxon
Polarizability	44.54 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA010192

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029742

Chemspider ID

78437471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136717526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ogihara J, Kato J, Oishi K, Fujimoto Y: Biosynthesis of PP-V, a monascorubramine homologue, by Penicillium sp. AZ. J Biosci Bioeng. 2000;90(6):678-80. doi: 10.1263/jbb.90.678. [PubMed:16232932 ]
Lebeau J, Petit T, Fouillaud M, Dufosse L, Caro Y: Alternative Extraction and Characterization of Nitrogen-Containing Azaphilone Red Pigments and Ergosterol Derivatives from the Marine-Derived Fungal Talaromyces sp. 30570 Strain with Industrial Relevance. Microorganisms. 2020 Dec 3;8(12). pii: microorganisms8121920. doi: 10.3390/microorganisms8121920. [PubMed:33287158 ]

Showing NP-Card for PP-V (NP0006072)

MOL for NP0006072 (PP-V)

3D MOL for NP0006072 (PP-V)

3D SDF for NP0006072 (PP-V)

3D-SDF for NP0006072 (PP-V)

PDB for NP0006072 (PP-V)

3D PDB for NP0006072 (PP-V)

SMILES for NP0006072 (PP-V)

INCHI for NP0006072 (PP-V)

Structure for NP0006072 (PP-V)

3D Structure for NP0006072 (PP-V)