NP-MRD: Showing NP-Card for Pederin (NP0005146)

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Record Information

Version

2.0

Created at

2020-12-09 02:28:50 UTC

Updated at

2021-07-15 16:51:10 UTC

NP-MRD ID

NP0005146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pederin

Provided By

NPAtlas

Description

Pederin 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. Pederin is found in Apis cerana and Pseudomonas aeruginosa. Pederin was first documented in 2000 (PMID: 11077605). Based on a literature review a small amount of articles have been published on pederin (PMID: 14973122) (PMID: 11166312) (PMID: 11886773).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012118013D          

 80 81  0  0  0  0            999 V2000
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  1  2  2  3  0  0  0
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  4  5  1  6  0  0  0
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  4 31  1  0  0  0  0
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  1 36  1  0  0  0  0
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M  END

     RDKit          3D

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   -5.2078    1.6663    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -0.0836    3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.7637    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -1.1694    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.4084    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4959    0.6620    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    1.6605    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371    2.4598    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
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 22 23  1  0
 23 24  1  0
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 25 26  1  0
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 28 29  1  0
 22 30  1  0
  4 31  1  0
 31 32  1  0
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 32 34  1  0
 34 35  1  0
 34  2  1  0
 30 15  1  0
  1 36  1  0
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 32 73  1  1
 33 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  6
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END

  Mrv1652307012118013D          

 80 81  0  0  0  0            999 V2000
   -8.2259    0.4781   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0201    0.4437   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169   -0.4670   -0.6350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6441    0.3405   -0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8145    1.5456   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    1.4861   -2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.3887   -1.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2444   -1.6176   -0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.3899   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.5575   -1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.1747   -0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.5635   -0.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5124    0.6299    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    1.9248    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -0.1184   -1.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2327   -1.6048   -0.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5083   -2.1548   -1.4197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6560   -1.6046   -2.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -1.6068   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6216   -2.4206    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -2.0116   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.1462   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6801    0.7226   -0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8621    0.4876    0.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8969    1.5464   -0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0696    1.4833    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755    0.3205    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.7095    1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587   -0.1812    2.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.4341   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    0.6333    0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    0.8552    1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8662   -0.3408    2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785    1.3929    0.8540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8256    1.5466    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9497    1.1949   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6069   -0.1566   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.7643   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -1.3913   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.9415   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    2.5287   -2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    1.0846   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -0.6345   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -2.1883   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.1355    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    1.5920   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    2.5857    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5186    2.3606    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1843   -1.8199    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.1267   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -3.2573   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.2538   -3.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -3.2251    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -2.9154    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.7450    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -2.5745   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -2.7434   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -1.1850   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -0.0339    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7836   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    0.7761   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -0.4918    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    1.2889   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    2.5413   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -0.5992    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    0.1482   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.4364    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.2206    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.1818    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -0.3532    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    1.6663    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -0.0836    3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.7637    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -1.1694    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.4084    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4959    0.6620    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    1.6605    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371    2.4598    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 28 29  1  0  0  0  0
 22 30  1  0  0  0  0
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 34  2  1  0  0  0  0
 30 15  1  0  0  0  0
  1 36  1  0  0  0  0
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  3 38  1  0  0  0  0
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 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
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 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 32 73  1  1  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
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 34 77  1  6  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)N([H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1

> <INCHI_KEY>
ZNEZZONMADKYTB-VRCUBXEUSA-N

> <FORMULA>
C25H45NO9

> <MOLECULAR_WEIGHT>
503.633

> <EXACT_MASS>
503.309432033

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.729434170182174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.0638875259999983

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.190912979145523

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.140484757272985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9958401315342904

> <JCHEM_POLAR_SURFACE_AREA>
124.94000000000003

> <JCHEM_REFRACTIVITY>
128.48239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pederin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
   -8.2259    0.4781   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0201    0.4437   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169   -0.4670   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.3405   -0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8145    1.5456   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    1.4861   -2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.3887   -1.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2444   -1.6176   -0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.3899   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.5575   -1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.1747   -0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.5635   -0.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5124    0.6299    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2531   -0.1184   -1.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4889   -0.1462   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6801    0.7226   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621    0.4876    0.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0696    1.4833    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755    0.3205    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8587   -0.1812    2.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.4341   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    0.6333    0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    0.8552    1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8662   -0.3408    2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785    1.3929    0.8540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8256    1.5466    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9497    1.1949   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6069   -0.1566   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.7643   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -1.3913   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.9415   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    2.5287   -2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    1.0846   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -0.6345   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -2.1883   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.1355    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    1.5920   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    2.5857    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    1.8476    2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    2.3606    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -0.0484   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.8199    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.1267   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -3.2573   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.2538   -3.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -3.2251    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -2.9154    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.7450    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -2.5745   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -2.7434   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -1.1850   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -0.0339    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7836   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    0.7761   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -0.4918    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    1.2889   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    2.5413   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -0.5992    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    0.1482   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.4364    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.2206    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.1818    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -0.3532    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    1.6663    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -0.0836    3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.7637    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -1.1694    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.4084    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4959    0.6620    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    1.6605    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371    2.4598    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 22 30  1  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 30 15  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
 11 45  1  0
 12 46  1  6
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  0
 16 52  1  0
 17 53  1  6
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 32 73  1  1
 33 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  6
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.226   0.478  -0.756  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.020   0.444  -0.239  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.917  -0.467  -0.635  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.644   0.341  -0.482  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.814   1.546  -1.128  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.096   1.486  -2.463  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.461  -0.389  -1.057  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.244  -1.618  -0.432  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.210   0.390  -0.970  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.147   1.558  -1.430  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.070  -0.175  -0.369  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.200   0.564  -0.265  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.512   0.630   1.083  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.491   1.925   1.583  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.253  -0.118  -1.090  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.233  -1.605  -0.805  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.508  -2.155  -1.420  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.656  -1.605  -2.689  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.684  -1.607  -0.586  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.622  -2.421   0.711  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.936  -2.012  -1.278  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.489  -0.146  -0.362  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.680   0.723  -0.535  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.862   0.488   0.353  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.897   1.546  -0.116  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.070   1.483   0.608  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.775   0.321   0.511  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.526   0.710   1.657  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.859  -0.181   2.607  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.479   0.434  -1.104  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.369   0.633   0.841  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.465   0.855   1.630  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.866  -0.341   2.466  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.678   1.393   0.854  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.826   1.547   1.825  0.00  0.00           C+0
HETATM   36  H   UNK     0      -8.950   1.195  -0.377  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.607  -0.157  -1.555  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.053  -0.764  -1.667  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.895  -1.391  -0.025  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.022   0.942  -2.733  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.273   2.529  -2.867  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.284   1.085  -3.097  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.681  -0.635  -2.127  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.056  -2.188  -0.620  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.038  -1.135   0.040  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.010   1.592  -0.640  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.227   2.586   1.047  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.891   1.848   2.635  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.519   2.361   1.643  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.867  -0.048  -2.163  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.184  -1.820   0.270  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.388  -2.127  -1.294  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.532  -3.257  -1.464  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.760  -2.254  -3.403  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.867  -3.225   0.677  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.593  -2.915   0.931  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.292  -1.745   1.551  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.642  -2.575  -0.623  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.682  -2.743  -2.079  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.452  -1.185  -1.836  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.161  -0.034   0.714  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.306   1.784  -0.364  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.990   0.776  -1.627  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.346  -0.492   0.270  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.149   1.289  -1.166  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.438   2.541  -0.128  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.282  -0.599   0.827  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.216   0.148  -0.498  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.673   0.436   1.186  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.462   0.221   3.593  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.413  -1.182   2.514  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.944  -0.353   2.757  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.208   1.666   2.342  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.054  -0.084   3.530  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.851  -0.764   2.108  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.162  -1.169   2.443  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.406   2.408   0.464  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.496   0.662   1.756  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.455   1.661   2.882  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.437   2.460   1.613  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    7   31                                             
CONECT    5    4    6                                                       
CONECT    6    5   40   41   42                                             
CONECT    7    4    8    9   43                                             
CONECT    8    7   44                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   45                                                  
CONECT   12   11   13   15   46                                             
CONECT   13   12   14                                                       
CONECT   14   13   47   48   49                                             
CONECT   15   12   16   30   50                                             
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   19   53                                             
CONECT   18   17   54                                                       
CONECT   19   17   20   21   22                                             
CONECT   20   19   55   56   57                                             
CONECT   21   19   58   59   60                                             
CONECT   22   19   23   30   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   23   25   28   64                                             
CONECT   25   24   26   65   66                                             
CONECT   26   25   27                                                       
CONECT   27   26   67   68   69                                             
CONECT   28   24   29                                                       
CONECT   29   28   70   71   72                                             
CONECT   30   22   15                                                       
CONECT   31    4   32                                                       
CONECT   32   31   33   34   73                                             
CONECT   33   32   74   75   76                                             
CONECT   34   32   35    2   77                                             
CONECT   35   34   78   79   80                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

RDKit          3D

80 81  0  0  0  0  0  0  0  0999 V2000
   -8.2259    0.4781   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0201    0.4437   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169   -0.4670   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.3405   -0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8145    1.5456   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    1.4861   -2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.3887   -1.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2444   -1.6176   -0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.3899   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.5575   -1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.1747   -0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.5635   -0.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5124    0.6299    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    1.9248    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -0.1184   -1.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2327   -1.6048   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -2.1548   -1.4197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6560   -1.6046   -2.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6216   -2.4206    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -2.0116   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.1462   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6801    0.7226   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621    0.4876    0.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8969    1.5464   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    1.4833    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755    0.3205    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.7095    1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587   -0.1812    2.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.4341   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    0.6333    0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    0.8552    1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8662   -0.3408    2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785    1.3929    0.8540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8256    1.5466    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9497    1.1949   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0525   -0.7643   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -1.3913   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.9415   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    2.5287   -2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    1.0846   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -0.6345   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0098    1.5920   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    2.5857    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    1.8476    2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    2.3606    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -0.0484   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.8199    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.1267   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -3.2573   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.2538   -3.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -3.2251    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -2.9154    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.7450    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -2.5745   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -2.7434   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -1.1850   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -0.0339    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7836   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    0.7761   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -0.4918    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491    1.2889   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    2.5413   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -0.5992    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    0.1482   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.4364    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.2206    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.1818    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -0.3532    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    1.6663    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -0.0836    3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.7637    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -1.1694    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.4084    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4959    0.6620    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    1.6605    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371    2.4598    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
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 22 30  1  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
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  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
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  8 44  1  0
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 34 77  1  6
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 35 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(+)-Pederin	ChEBI
(+)-Pederine	ChEBI
Paederine	ChEBI
Pederine	ChEBI
N-((6-(2,3-Dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-acetamide	MeSH

Chemical Formula

C₂₅H₄₅NO₉

Average Mass

503.6330 Da

Monoisotopic Mass

503.30943 Da

IUPAC Name

(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

Traditional Name

pederin

CAS Registry Number

Not Available

SMILES

COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC)OC

InChI Identifier

InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1

InChI Key

ZNEZZONMADKYTB-VRCUBXEUSA-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
Apis cerana	LOTUS Database	35616633
Pseudomonas aeruginosa	NPAtlas	14973122

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	0.99	ALOGPS
logP	1.06	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.94 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.48 m³·mol⁻¹	ChemAxon
Polarizability	54.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020381

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040484

Chemspider ID

4529295

KEGG Compound ID

C15760

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pederin

METLIN ID

Not Available

PubChem Compound

5381287

PDB ID

Not Available

ChEBI ID

78591

Good Scents ID

Not Available

References

General References

Piel J, Hofer I, Hui D: Evidence for a symbiosis island involved in horizontal acquisition of pederin biosynthetic capabilities by the bacterial symbiont of Paederus fuscipes beetles. J Bacteriol. 2004 Mar;186(5):1280-6. doi: 10.1128/jb.186.5.1280-1286.2004. [PubMed:14973122 ]
Narquizian R, Kocienski PJ: The pederin family of antitumor agents: structures, synthesis and biological activity. Ernst Schering Res Found Workshop. 2000;(32):25-56. doi: 10.1007/978-3-662-04042-3_2. [PubMed:11077605 ]
Kellner RL: Suppression of pederin biosynthesis through antibiotic elimination of endosymbionts in Paederus sabaeus. J Insect Physiol. 2001 Apr;47(4-5):475-83. doi: 10.1016/s0022-1910(00)00140-2. [PubMed:11166312 ]
Kellner RL: Molecular identification of an endosymbiotic bacterium associated with pederin biosynthesis in Paederus sabaeus (Coleoptera: Staphylinidae). Insect Biochem Mol Biol. 2002 Apr;32(4):389-95. doi: 10.1016/s0965-1748(01)00115-1. [PubMed:11886773 ]

Showing NP-Card for Pederin (NP0005146)

MOL for NP0005146 (Pederin)

3D MOL for NP0005146 (Pederin)

3D SDF for NP0005146 (Pederin)

3D-SDF for NP0005146 (Pederin)

PDB for NP0005146 (Pederin)

3D PDB for NP0005146 (Pederin)

SMILES for NP0005146 (Pederin)

INCHI for NP0005146 (Pederin)

Structure for NP0005146 (Pederin)

3D Structure for NP0005146 (Pederin)