NP-MRD: Showing NP-Card for Pinophilin A (NP0010574)

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Record Information

Version

2.0

Created at

2021-01-05 20:02:46 UTC

Updated at

2021-07-15 17:06:29 UTC

NP-MRD ID

NP0010574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pinophilin A

Provided By

NPAtlas

Description

Pinophilin A is found in Penicillium and Talaromyces pinophilus. Based on a literature review very few articles have been published on (7S,8S,8aS)-8-hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

 50 52  0  0  0  0            999 V2000
    7.9324   -0.5719   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -0.0767    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    0.1807    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.1199    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.5198    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.4476    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    1.1359    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.9539    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    1.9657    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.4514    0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -1.1147    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.4207   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    0.1736    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    0.6630    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.3000   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2422    1.0120   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1889   -0.3278   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1119    0.6130    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8702    1.9190    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 26 48  1  6  0  0  0
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 27 50  1  0  0  0  0
M  END

     RDKit          3D

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  2  3  2  0
  3  4  1  0
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M  END


  Mrv1652306242107393D          

 50 52  0  0  0  0            999 V2000
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  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
 28  4  1  0  0  0  0
 26  6  1  0  0  0  0
 22 15  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
  3 33  1  0  0  0  0
  5 34  1  0  0  0  0
  7 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  1  0  0  0
 25 47  1  0  0  0  0
 26 48  1  6  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C(=O)O[C@@]2(C(=O)C([H])=C3C([H])=C(OC([H])([H])[C@@]3([H])[C@]2([H])O[H])C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[H])C(O[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4-/t15-,19+,21-/m1/s1

> <INCHI_KEY>
JCQWLKQBYHSHOG-DAYKGMGPSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96144320852354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,8S,8aS)-8-hydroxy-7-methyl-6-oxo-3-[(1Z)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.252605821333333

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.543614507465572

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.687698506126631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4860555264628523

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
105.3356

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8S,8aS)-8-hydroxy-7-methyl-6-oxo-3-[(1Z)-prop-1-en-1-yl]-8,8a-dihydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    7.9324   -0.5719   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -0.0767    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    0.1807    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.1199    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.5198    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.4476    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    1.1359    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.9539    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    1.9657    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.4514    0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -1.1147    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.4207   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    0.1736    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    0.6630    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.3000   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    0.9103    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880    1.4754    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422    1.0120   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.5333   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7151    0.6651   -1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -0.0779   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -0.1907   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -0.8233   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -1.2008   -0.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2088   -1.7009   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.3473   -0.3428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0547   -1.1373   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -0.3278   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284   -1.5510   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198   -0.7235   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864    0.1732   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8323    0.1757    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119    0.6130    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.8884    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    1.7596    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -0.3293    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.8495    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.6636    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    2.3123    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.9190    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.7206    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0735    1.5026    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702    1.1141   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.4519   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -1.0446   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.1041    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -1.0076   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.3989   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -2.0782   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -1.3889   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28  4  1  0
 26  6  1  0
 22 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  6
 27 49  1  0
 27 50  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       7.932  -0.572  -0.749  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.184  -0.077   0.372  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.019   0.181   0.803  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.691   0.120   0.400  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.697   0.520   1.229  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.350   0.448   0.808  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.406   1.136   1.478  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.058   0.954   0.923  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.655   1.966   0.675  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.373  -0.451   0.690  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.743  -1.115   2.019  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.564  -0.421  -0.052  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.682   0.174   0.510  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.590   0.663   1.694  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.983   0.300  -0.127  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.030   0.910   0.526  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.888   1.475   1.915  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.242   1.012  -0.101  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.463   0.533  -1.351  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.715   0.665  -1.938  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.447  -0.078  -2.029  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.189  -0.191  -1.395  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.241  -0.823  -2.169  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.716  -1.201  -0.003  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.209  -1.701  -1.200  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.906  -0.347  -0.343  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.055  -1.137  -0.892  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.189  -0.328  -0.828  0.00  0.00           O+0
HETATM   29  H   UNK     0       7.628  -1.551  -1.136  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.020  -0.724  -0.458  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.886   0.173  -1.587  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.832   0.176   1.293  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.112   0.613   1.889  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.966   0.888   2.200  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.590   1.760   2.316  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.788  -0.329   2.800  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.026  -1.849   2.321  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.703  -1.664   1.951  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.166   2.312   1.869  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.870   1.919   2.202  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.659   0.721   2.665  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.074   1.503   0.431  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.470   1.114  -1.447  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.630  -0.452  -3.013  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.311  -1.045  -2.017  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.030  -2.104   0.583  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.193  -1.008  -1.915  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.642   0.399  -1.151  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.235  -2.078  -0.363  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.903  -1.389  -1.970  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   24                                             
CONECT   11   10   36   37   38                                             
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   39   40   41                                             
CONECT   18   16   19   42                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   43                                                       
CONECT   21   19   22   44                                                  
CONECT   22   21   23   15                                                  
CONECT   23   22   45                                                       
CONECT   24   10   25   26   46                                             
CONECT   25   24   47                                                       
CONECT   26   24   27    6   48                                             
CONECT   27   26   28   49   50                                             
CONECT   28   27    4                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    7.9324   -0.5719   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -0.0767    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    0.1807    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.1199    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.5198    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.4476    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    1.1359    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.9539    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    1.9657    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.4514    0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -1.1147    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.4207   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    0.1736    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    0.6630    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.3000   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    0.9103    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880    1.4754    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422    1.0120   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.5333   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7151    0.6651   -1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -0.0779   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -0.1907   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -0.8233   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -1.2008   -0.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2088   -1.7009   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.3473   -0.3428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0547   -1.1373   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -0.3278   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284   -1.5510   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198   -0.7235   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864    0.1732   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8323    0.1757    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119    0.6130    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.8884    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    1.7596    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -0.3293    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.8495    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.6636    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    2.3123    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.9190    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.7206    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0735    1.5026    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702    1.1141   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.4519   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -1.0446   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.1041    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -1.0076   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.3989   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -2.0782   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -1.3889   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28  4  1  0
 26  6  1  0
 22 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  6
 27 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7S,8S,8AS)-8-hydroxy-7-methyl-6-oxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoic acid	Generator
(7S,8S,8AS)-8-hydroxy-7-methyl-6-oxo-3((1E)-prop-1-en-1-yl)-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate	MeSH

Chemical Formula

C₂₁H₂₂O₇

Average Mass

386.4000 Da

Monoisotopic Mass

386.13655 Da

IUPAC Name

(7S,8S,8aS)-8-hydroxy-7-methyl-6-oxo-3-[(1Z)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

(7S,8S,8aS)-8-hydroxy-7-methyl-6-oxo-3-[(1Z)-prop-1-en-1-yl]-8,8a-dihydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)C3=C(O)C=C(O)C=C3C)[C@@H](O)[C@@H]2CO1

InChI Identifier

InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1

InChI Key

JCQWLKQBYHSHOG-DAYKGMGPSA-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	NPAtlas	22264170
Talaromyces Talaromyces pinophilus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Penicillium pinophilum Hedgcok	KNApSAcK Database	22123792
Penicillium rubruum Stoll	KNApSAcK Database	22123792

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	2.75	ALOGPS
logP	3.25	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.34 m³·mol⁻¹	ChemAxon
Polarizability	40.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007260

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053687

Chemspider ID

28502708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57333717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pinophilin A (NP0010574)

MOL for NP0010574 (Pinophilin A)

3D MOL for NP0010574 (Pinophilin A)

3D SDF for NP0010574 (Pinophilin A)

3D-SDF for NP0010574 (Pinophilin A)

PDB for NP0010574 (Pinophilin A)

3D PDB for NP0010574 (Pinophilin A)

SMILES for NP0010574 (Pinophilin A)

INCHI for NP0010574 (Pinophilin A)

Structure for NP0010574 (Pinophilin A)

3D Structure for NP0010574 (Pinophilin A)