NP-MRD: Showing NP-Card for Pyripyropene J (NP0022339)

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Record Information

Version

2.0

Created at

2021-01-06 07:32:28 UTC

Updated at

2021-07-15 17:38:46 UTC

NP-MRD ID

NP0022339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyripyropene J

Provided By

NPAtlas

Description

Pyripyropene J is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Pyripyropene J is found in Aspergillus and Aspergillus fumigatus. Based on a literature review very few articles have been published on pyripyropene J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108063D          

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M  END

     RDKit          3D

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    4.8333   -1.1079   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -1.7901   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -3.3349    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -4.6467    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 36 81  1  0
 38 82  1  0
 44 83  1  0
 44 84  1  0
 44 85  1  0
M  END


  Mrv1652307042108063D          

 85 89  0  0  0  0            999 V2000
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   -1.8682   -4.6470   -1.7117 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9291    2.1960   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    1.9088    1.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4885    1.0095    1.8778 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6167    0.7167    0.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3551    1.9090    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43  6  1  0  0  0  0
 19  8  1  0  0  0  0
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 40 29  1  0  0  0  0
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 10 54  1  0  0  0  0
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 44 84  1  0  0  0  0
 44 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(O[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@@]4([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]13[H])C([H])=C(OC2=O)C1=C([H])C([H])=C([H])N=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO10/c1-7-25(36)42-23-11-12-31(4)22(32(23,5)17-40-18(3)35)15-24(43-26(37)8-2)33(6)29(31)28(38)27-21(44-33)14-20(41-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1

> <INCHI_KEY>
YOWCHQXYSYCIRL-TUMCFGMQSA-N

> <FORMULA>
C33H41NO10

> <MOLECULAR_WEIGHT>
611.688

> <EXACT_MASS>
611.273046524

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.55248711845066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-9-(propanoyloxy)-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-6-yl propanoate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
2.307415099999999

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017421228519

> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732053212

> <JCHEM_POLAR_SURFACE_AREA>
147.55

> <JCHEM_REFRACTIVITY>
157.11560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-9-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-6-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -2.0599   -5.7600   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -4.6470   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -3.5269   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -3.6110    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -2.2942   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -1.2687   -0.9445 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6438   -0.0395   -0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8789    1.2347   -0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9291    2.1960   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    1.9088    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.0095    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    0.7167    0.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3551    1.9090    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7507    2.7675   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    0.1031   -0.3726 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6616    0.8122   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3815    1.8733    0.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1939    3.1457    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.5557    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.3912    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    0.2320    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    1.1942    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0320    1.0753    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797   -0.0316   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0606   -0.1491   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8057    0.9157    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1918    2.0072    0.9015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569    2.1004    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    2.2937    1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    2.4980    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    3.6066    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.5477   -0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -0.0509   -0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    0.5928   -2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -6.4600   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -5.2854    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -6.2628   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -5.0903   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -4.3409   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.6359    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -1.7394   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.2954   -2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.6864    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    1.7409   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    3.0515   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.6484   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    2.7853    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    2.2921    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.6398    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1351    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.0338    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    3.9623    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272    3.6891    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504    3.6671   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534    2.1536    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    2.1163   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    0.3386   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649    0.5400   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    1.8989   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -1.1079   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -1.7901   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -3.3349    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -4.6467    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -4.6970    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    0.0802    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    1.9580    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    3.4468   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744   -0.6913   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941   -0.8741   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5105   -1.0398   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8981    0.8524    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3786    2.9867    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    0.7012   -2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.5385   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.0898   -2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 32 39  1  0
 39 40  1  0
 40 41  2  0
 30 42  1  0
 42 43  1  0
 43 44  1  6
 43  6  1  0
 19  8  1  0
 43 26  1  0
 40 29  1  0
 38 33  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  8 53  1  1
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  1
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  1
 27 76  1  1
 28 77  1  0
 31 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 38 82  1  0
 44 83  1  0
 44 84  1  0
 44 85  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.060  -5.760  -0.673  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.868  -4.647  -1.712  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.206  -3.527  -1.008  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.857  -3.611   0.214  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.916  -2.294  -1.628  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.301  -1.269  -0.945  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.064  -0.853  -1.452  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.644  -0.040  -0.307  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.879   1.235  -0.057  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.929   2.196  -1.204  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.510   1.909   1.149  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.489   1.010   1.878  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.617   0.717   0.923  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.355   1.909   0.640  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.708   2.001   0.933  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.276   1.011   1.446  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.494   3.219   0.658  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.751   2.768  -0.086  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.113   0.103  -0.373  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.662   0.812  -1.580  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.714  -1.289  -0.435  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.350  -2.038   0.698  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.756  -3.335   0.907  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.332  -4.058   2.128  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.489  -3.876   0.038  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.531   0.818   0.318  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.381   1.873   0.899  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.194   3.146   0.419  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.822   1.556   0.756  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.332   0.391   0.243  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.698   0.232   0.160  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.585   1.194   0.573  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.032   1.075   0.507  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.680  -0.032  -0.002  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.061  -0.149  -0.074  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.806   0.916   0.398  0.00  0.00           C+0
HETATM   37  N   UNK     0      -9.192   2.007   0.902  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.857   2.100   0.961  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.066   2.294   1.058  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.759   2.498   1.159  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.428   3.607   1.647  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.391  -0.548  -0.159  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.176  -0.051  -0.728  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.517   0.593  -2.017  0.00  0.00           C+0
HETATM   45  H   UNK     0      -2.854  -6.460  -0.973  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.424  -5.285   0.283  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.099  -6.263  -0.464  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.225  -5.090  -2.499  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.858  -4.341  -2.115  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.098  -1.636   0.111  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.662  -1.739  -1.606  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.033  -0.295  -2.401  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.445  -0.686   0.605  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.345   1.741  -2.146  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.624   3.051  -0.992  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.013   2.648  -1.506  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.099   2.785   0.807  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.782   2.292   1.871  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.914   1.640   2.689  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.054   0.135   2.341  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.319   0.034   1.436  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.901   3.962   0.102  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.827   3.689   1.612  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.250   3.667  -0.496  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.353   2.154   0.585  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.369   2.116  -0.918  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.249   0.339  -2.476  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.765   0.540  -1.601  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.639   1.899  -1.534  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.833  -1.108  -0.302  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.622  -1.790  -1.393  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.983  -3.335   2.898  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.179  -4.647   2.527  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.445  -4.697   1.914  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.344   0.080   1.172  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.224   1.958   2.018  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.954   3.447  -0.176  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.074  -0.691  -0.249  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.094  -0.874  -0.378  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.511  -1.040  -0.483  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.898   0.852   0.354  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.379   2.987   1.363  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.700   0.701  -2.748  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.098   1.539  -1.884  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.267  -0.090  -2.524  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48   49                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   43   50                                             
CONECT    7    6    8   51   52                                             
CONECT    8    7    9   19   53                                             
CONECT    9    8   10   11   26                                             
CONECT   10    9   54   55   56                                             
CONECT   11    9   12   57   58                                             
CONECT   12   11   13   59   60                                             
CONECT   13   12   14   19   61                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   62   63                                             
CONECT   18   17   64   65   66                                             
CONECT   19   13   20   21    8                                             
CONECT   20   19   67   68   69                                             
CONECT   21   19   22   70   71                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   72   73   74                                             
CONECT   25   23                                                            
CONECT   26    9   27   43   75                                             
CONECT   27   26   28   29   76                                             
CONECT   28   27   77                                                       
CONECT   29   27   30   40                                                  
CONECT   30   29   31   42                                                  
CONECT   31   30   32   78                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   79                                                  
CONECT   35   34   36   80                                                  
CONECT   36   35   37   81                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33   82                                                  
CONECT   39   32   40                                                       
CONECT   40   39   41   29                                                  
CONECT   41   40                                                            
CONECT   42   30   43                                                       
CONECT   43   42   44    6   26                                             
CONECT   44   43   83   84   85                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   31                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   44                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
   -2.0599   -5.7600   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -4.6470   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -3.5269   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0639   -0.8531   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5096    1.9088    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.0095    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    0.7167    0.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3551    1.9090    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0989    2.7853    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9140    1.6398    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9014    3.9623    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272    3.6891    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504    3.6671   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2495    0.3386   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6391    1.8989   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9832   -3.3349    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -4.6467    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -4.6970    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2669   -0.0898   -2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  1 45  1  0
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 44 83  1  0
 44 84  1  0
 44 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁NO₁₀

Average Mass

611.6880 Da

Monoisotopic Mass

611.27305 Da

IUPAC Name

(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-9-(propanoyloxy)-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-6-yl propanoate

Traditional Name

(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-9-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-6-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)CC)[C@@]3(C)OC4=C([C@H](O)[C@H]23)C(=O)OC(=C4)C2=CN=CC=C2)[C@]1(C)COC(C)=O

InChI Identifier

InChI=1S/C33H41NO10/c1-7-25(36)42-23-11-12-31(4)22(32(23,5)17-40-18(3)35)15-24(43-26(37)8-2)33(6)29(31)28(38)27-21(44-33)14-20(41-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1

InChI Key

YOWCHQXYSYCIRL-TUMCFGMQSA-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
Aspergillus	NPAtlas	7622436
Aspergillus fumigatus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Aspergillus fumigatus FO-1289-2501	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	3.96	ALOGPS
logP	2.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.12 m³·mol⁻¹	ChemAxon
Polarizability	65.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013001

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016528

Chemspider ID

30785529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697923

PDB ID

Not Available

ChEBI ID

66795

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pyripyropene J (NP0022339)

MOL for NP0022339 (Pyripyropene J)

3D MOL for NP0022339 (Pyripyropene J)

3D SDF for NP0022339 (Pyripyropene J)

3D-SDF for NP0022339 (Pyripyropene J)

PDB for NP0022339 (Pyripyropene J)

3D PDB for NP0022339 (Pyripyropene J)

SMILES for NP0022339 (Pyripyropene J)

INCHI for NP0022339 (Pyripyropene J)

Structure for NP0022339 (Pyripyropene J)

3D Structure for NP0022339 (Pyripyropene J)