NP-MRD: Showing NP-Card for Pyripyropene A (NP0022901)

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Record Information

Version

2.0

Created at

2021-01-06 08:03:28 UTC

Updated at

2021-07-15 17:40:18 UTC

NP-MRD ID

NP0022901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyripyropene A

Provided By

NPAtlas

Description

Pyripyropene A 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 A is found in Aspergillus fumigatus and Neosartorya. Pyripyropene A was first documented in 2008 (PMID: 18955816). Based on a literature review a small amount of articles have been published on pyripyropene A (PMID: 21224862) (PMID: 21393580).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108123D          

 79 83  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.4839    4.3929   -4.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    3.6035   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    2.7119   -4.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    1.0994   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.5788   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    0.9174    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42  6  1  0
 42 15  1  0
 34 17  1  0
 31 20  1  0
 29 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  1
 11 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  1
 18 63  1  1
 19 64  1  0
 22 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  1
 39 74  1  0
 39 75  1  0
 39 76  1  0
 41 77  1  0
 41 78  1  0
 42 79  1  1
M  END


  Mrv1652307042108123D          

 79 83  0  0  0  0            999 V2000
   -7.5278    0.2385   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843   -0.1200   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   -1.2396   -2.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    0.6440   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.5878   -1.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0253   -0.3117   -0.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4259   -1.7185   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.0100    0.9183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8661   -0.1063    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    0.9934    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116    0.9680    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    2.0805    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0000    1.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3697   -1.2118    1.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7479   -1.0301    0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4243   -2.3512   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.3321    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -0.9243    1.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2769   -2.2917    1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -0.6402    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197    0.2643    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.5103    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.1157    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    0.0959    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -0.5895    2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -0.3960    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679    0.4850    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    1.1404    0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245    0.9757    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -0.9735    2.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.2411    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -2.0802    3.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.8839   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0948   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8283   -0.8413   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.0399   -1.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9854    1.6470   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    2.9762   -2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    3.4152   -3.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    3.7659   -1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.3121   -1.7896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5362   -0.0689   -0.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0302    0.1380   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    1.2106   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9882   -0.5383   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    1.6590   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.2372   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -2.4404   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.0669   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -1.8363   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5834    0.0367    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    1.1118    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    1.8495    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.9270    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.6134    2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.5516    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.2419    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -2.5264   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -2.5606   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -3.1896    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    0.6615    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -0.4950    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.5682    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    1.2153   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -1.3010    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8390   -0.9200    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378    0.6382    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    1.5543   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.5506   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.3213   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1956   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.8310   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    4.3929   -4.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    3.6035   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    2.7119   -4.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    1.0994   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.5788   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    0.9174    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  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  0  0  0  0
 10 12  2  0  0  0  0
  8 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  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 40  2  0  0  0  0
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 42  6  1  0  0  0  0
 42 15  1  0  0  0  0
 34 17  1  0  0  0  0
 31 20  1  0  0  0  0
 29 24  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  1  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  1  0  0  0
 18 63  1  1  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  1  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 42 79  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0022901

> <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])[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])[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/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1

> <INCHI_KEY>
PMMQOFWSZRQWEV-RVTXXDJVSA-N

> <FORMULA>
C31H37NO10

> <MOLECULAR_WEIGHT>
583.634

> <EXACT_MASS>
583.241746395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.97180026352855

> <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)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
0.9063434059999995

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017422883696

> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732053929

> <JCHEM_POLAR_SURFACE_AREA>
147.55

> <JCHEM_REFRACTIVITY>
147.8618

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -7.5278    0.2385   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843   -0.1200   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   -1.2396   -2.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    0.6440   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.5878   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -0.3117   -0.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4259   -1.7185   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.0100    0.9183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8661   -0.1063    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    0.9934    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116    0.9680    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    2.0805    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0000    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -1.2118    1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.0301    0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4243   -2.3512   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.3321    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -0.9243    1.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2769   -2.2917    1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -0.6402    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197    0.2643    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.5103    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.1157    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    0.0959    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -0.5895    2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -0.3960    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679    0.4850    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    1.1404    0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245    0.9757    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -0.9735    2.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.2411    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -2.0802    3.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.8839   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0948   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8283   -0.8413   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.0399   -1.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9854    1.6470   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    2.9762   -2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    3.4152   -3.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    3.7659   -1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.3121   -1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -0.0689   -0.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0302    0.1380   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    1.2106   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9882   -0.5383   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    1.6590   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.2372   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -2.4404   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.0669   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -1.8363   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    1.0295    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    0.0367    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    1.1118    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    1.8495    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.9270    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.6134    2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.5516    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.2419    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -2.5264   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -2.5606   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -3.1896    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    0.6615    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -0.4950    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.5682    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    1.2153   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -1.3010    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8390   -0.9200    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378    0.6382    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    1.5543   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.5506   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.3213   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1956   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.8310   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    4.3929   -4.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    3.6035   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    2.7119   -4.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    1.0994   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.5788   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    0.9174    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42  6  1  0
 42 15  1  0
 34 17  1  0
 31 20  1  0
 29 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  1
 11 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  1
 18 63  1  1
 19 64  1  0
 22 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  1
 39 74  1  0
 39 75  1  0
 39 76  1  0
 41 77  1  0
 41 78  1  0
 42 79  1  1
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      -7.528   0.239  -1.721  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.084  -0.120  -1.863  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.865  -1.240  -2.374  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.047   0.644  -1.496  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.694   0.588  -1.484  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.025  -0.312  -0.524  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.426  -1.718  -0.749  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.471  -0.010   0.918  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.866  -0.106   1.049  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.654   0.993   1.401  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.112   0.968   1.562  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.052   2.080   1.593  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.810  -1.000   1.829  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.370  -1.212   1.684  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.748  -1.030   0.328  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.424  -2.351  -0.273  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.621  -0.332   0.539  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.426  -0.924   1.630  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.277  -2.292   1.821  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.872  -0.640   1.526  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.320   0.264   0.598  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.691   0.510   0.546  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.582  -0.116   1.380  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.021   0.096   1.377  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.818  -0.590   2.260  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.169  -0.396   2.264  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.768   0.485   1.388  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.966   1.140   0.537  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.625   0.976   0.504  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.084  -0.974   2.247  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.813  -1.241   2.339  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.379  -2.080   3.196  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.416   0.884  -0.232  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.294   0.095  -0.685  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.828  -0.841  -1.679  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.365   1.040  -1.454  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.985   1.647  -2.526  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.238   2.976  -2.698  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.924   3.415  -3.941  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.880   3.766  -1.803  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.916   0.312  -1.790  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.536  -0.069  -0.453  0.00  0.00           C+0
HETATM   43  H   UNK     0      -8.030   0.138  -2.723  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.702   1.211  -1.262  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.988  -0.538  -1.078  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.322   1.659  -1.382  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.388   0.237  -2.526  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.853  -2.440  -0.090  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.458  -2.067  -1.778  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.445  -1.836  -0.316  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.171   1.030   1.119  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.583   0.037   1.211  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.412   1.112   2.642  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.565   1.849   1.044  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.421  -1.927   1.779  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.033  -0.613   2.873  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.839  -0.552   2.436  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.131  -2.242   2.031  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.810  -2.526  -1.292  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.679  -2.561  -0.381  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.686  -3.190   0.446  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.251   0.662   0.981  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.157  -0.495   2.653  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.138  -2.568   2.754  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.053   1.215  -0.174  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.416  -1.301   2.980  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.839  -0.920   2.949  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.838   0.638   1.391  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.039   1.554  -0.228  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.624  -1.551  -1.305  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.107  -1.321  -2.365  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.442  -0.196  -2.392  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.092   1.831  -0.723  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.484   4.393  -4.280  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.000   3.603  -3.794  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.737   2.712  -4.784  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.563   1.099  -2.246  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.793  -0.579  -2.381  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.439   0.917   0.112  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46   47                                             
CONECT    6    5    7    8   42                                             
CONECT    7    6   48   49   50                                             
CONECT    8    6    9   13   51                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   52   53   54                                             
CONECT   12   10                                                            
CONECT   13    8   14   55   56                                             
CONECT   14   13   15   57   58                                             
CONECT   15   14   16   17   42                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   18   34   62                                             
CONECT   18   17   19   20   63                                             
CONECT   19   18   64                                                       
CONECT   20   18   21   31                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23   65                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   27   67                                                  
CONECT   27   26   28   68                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   69                                                  
CONECT   30   23   31                                                       
CONECT   31   30   32   20                                                  
CONECT   32   31                                                            
CONECT   33   21   34                                                       
CONECT   34   33   35   36   17                                             
CONECT   35   34   70   71   72                                             
CONECT   36   34   37   41   73                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   74   75   76                                             
CONECT   40   38                                                            
CONECT   41   36   42   77   78                                             
CONECT   42   41    6   15   79                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   41                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -7.5278    0.2385   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843   -0.1200   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   -1.2396   -2.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    0.6440   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.5878   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -0.3117   -0.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4259   -1.7185   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.0100    0.9183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8661   -0.1063    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    0.9934    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116    0.9680    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    2.0805    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0000    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -1.2118    1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.0301    0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4243   -2.3512   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.3321    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -0.9243    1.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1383   -2.5682    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₇NO₁₀

Average Mass

583.6340 Da

Monoisotopic Mass

583.24175 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)OC3=C([C@H](O)[C@H]21)C(=O)OC(=C3)C1=CN=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1

InChI Key

PMMQOFWSZRQWEV-RVTXXDJVSA-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 fumigatus	LOTUS Database	35616633
Neosartorya	NPAtlas	8360113

Species Where Detected

Species Name	Source	Reference
Aspergillus fumigatus FO-1289	KNApSAcK Database	22123792
Aspergillus sydowi PFW1-13	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	3.14	ALOGPS
logP	0.91	ChemAxon
logS	-4.4	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	8	ChemAxon
Refractivity	147.86 m³·mol⁻¹	ChemAxon
Polarizability	61.97 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

NPA007480

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016857

Chemspider ID

10002673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11828024

PDB ID

Not Available

ChEBI ID

64695

Good Scents ID

Not Available

References

General References

Choi JH, Rho MC, Lee SW, Choi JN, Lee HJ, Bae KS, Kim K, Kim YK: Penicillium griseofulvum F1959, high-production strain of pyripyropene a, specific inhibitor of acyl-CoA: cholesterol acyltransferase 2. J Microbiol Biotechnol. 2008 Oct;18(10):1663-5. [PubMed:18955816 ]
Hu J, Okawa H, Yamamoto K, Oyama K, Mitomi M, Anzai H: Characterization of two cytochrome P450 monooxygenase genes of the pyripyropene biosynthetic gene cluster from Penicillium coprobium. J Antibiot (Tokyo). 2011 Mar;64(3):221-7. doi: 10.1038/ja.2010.162. Epub 2011 Jan 12. [PubMed:21224862 ]
Ohshiro T, Matsuda D, Sakai K, Degirolamo C, Yagyu H, Rudel LL, Omura S, Ishibashi S, Tomoda H: Pyripyropene A, an acyl-coenzyme A:cholesterol acyltransferase 2-selective inhibitor, attenuates hypercholesterolemia and atherosclerosis in murine models of hyperlipidemia. Arterioscler Thromb Vasc Biol. 2011 May;31(5):1108-15. doi: 10.1161/ATVBAHA.111.223552. Epub 2011 Mar 10. [PubMed:21393580 ]

Showing NP-Card for Pyripyropene A (NP0022901)

MOL for NP0022901 (Pyripyropene A)

3D MOL for NP0022901 (Pyripyropene A)

3D SDF for NP0022901 (Pyripyropene A)

3D-SDF for NP0022901 (Pyripyropene A)

PDB for NP0022901 (Pyripyropene A)

3D PDB for NP0022901 (Pyripyropene A)

SMILES for NP0022901 (Pyripyropene A)

INCHI for NP0022901 (Pyripyropene A)

Structure for NP0022901 (Pyripyropene A)

3D Structure for NP0022901 (Pyripyropene A)