NP-MRD: Showing NP-Card for Torrubiellone A (NP0009571)

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Record Information

Version

2.0

Created at

2021-01-05 19:11:28 UTC

Updated at

2021-07-15 17:03:39 UTC

NP-MRD ID

NP0009571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Torrubiellone A

Provided By

NPAtlas

Description

Torrubiellone A is found in Torrubiella. Torrubiellone A was first documented in 2010 (PMID: 21090800). Based on a literature review very few articles have been published on 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-1,2-dihydropyridin-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106363D          

 59 60  0  0  0  0            999 V2000
    9.7145    0.7853    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    0.6669    0.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8580   -0.7240   -0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3870   -0.9334   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -0.0494   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.3629   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.5017    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.1227    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.9576    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    0.9821    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2848    1.7889    0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -0.3184    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5099   -1.7227    0.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2293   -3.0334    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1213    0.3308    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.3931   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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  3 29  1  0  0  0  0
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M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106363D          

 59 60  0  0  0  0            999 V2000
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    8.2050    0.6669    0.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5099   -1.7227    0.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2293   -3.0334    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0315    1.8405   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    0.1673   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213    0.3308    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.3931   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    0.8145    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343   -0.8507   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449   -1.8929   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9234    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.3328   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    1.4521    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.8224   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    1.9742    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    2.6329    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.4386    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    1.2707   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    2.3651   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    0.9828   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2378    2.5984   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0775    1.0697   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1847    2.9418    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620   -0.9928    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8011   -0.1953    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -1.7742    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.9378   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -2.1915   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.5451   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209   -1.5612    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -1.5798    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -3.0978   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 12  1  0  0  0  0
 23 16  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  6  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
 14 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  6  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C([H])=C(C(O[H])=C(C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H])C1=O)[C@@]1(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO7/c1-2-15(14-24)7-5-3-4-6-8-18(26)19-20(27)17(13-23(30)21(19)28)22(29)11-9-16(25)10-12-22/h3-8,13,15-16,24-25,27,29-30H,2,9-12,14H2,1H3/b4-3+,7-5+,8-6+/t15-,16-,22+/m1/s1

> <INCHI_KEY>
WXLPIUFTKBWEGE-OKWWDJPNSA-N

> <FORMULA>
C22H29NO7

> <MOLECULAR_WEIGHT>
419.474

> <EXACT_MASS>
419.194402278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.025987856896805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydroxy-3-[(2E,4E,6E,8R)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-5-[(1s,4s)-1,4-dihydroxycyclohexyl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.8452369406666662

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.846803713967022

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1486029260884845

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6224021991750233

> <JCHEM_POLAR_SURFACE_AREA>
138.53

> <JCHEM_REFRACTIVITY>
116.51829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dihydroxy-3-[(2E,4E,6E,8R)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-5-[(1s,4s)-1,4-dihydroxycyclohexyl]pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    9.7145    0.7853    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    0.6669    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580   -0.7240   -0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3870   -0.9334   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -0.0494   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.3629   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.5017    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.1227    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.9576    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    0.9821    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    2.1866    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.1095    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.5672    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    1.7889    0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -0.3184    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591    0.2144    0.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5841    0.5422    1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    1.3962   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    1.5135   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017    1.1090   -0.1083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2407    2.0526    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477   -0.2809    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100   -0.8227   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -1.5600   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -1.9944   -0.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -3.2569   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -1.1566   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -1.7024   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099   -1.7227    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293   -3.0334    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0315    1.8405   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    0.1673   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213    0.3308    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.3931   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    0.8145    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343   -0.8507   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449   -1.8929   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9234    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.3328   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    1.4521    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.8224   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    1.9742    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    2.6329    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.4386    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    1.2707   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    2.3651   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    0.9828   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2378    2.5984   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0775    1.0697   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1847    2.9418    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620   -0.9928    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8011   -0.1953    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -1.7742    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.9378   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -2.1915   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.5451   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209   -1.5612    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -1.5798    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -3.0978   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 15 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  3 29  1  0
 29 30  1  0
 27 12  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  6
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       9.714   0.785   0.111  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.205   0.667   0.103  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.858  -0.724  -0.388  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.387  -0.933  -0.430  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.498  -0.049  -0.077  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.090  -0.363  -0.159  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.141   0.502   0.188  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.703   0.123   0.082  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.784   0.958   0.418  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.626   0.982   0.462  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.038   2.187   0.923  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.720   0.110   0.163  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.055   0.567   0.367  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.285   1.789   0.830  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.087  -0.318   0.062  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.459   0.214   0.295  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.584   0.542   1.629  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.654   1.396  -0.604  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.067   1.514  -1.129  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.102   1.109  -0.108  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.241   2.053   0.912  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.848  -0.281   0.432  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.510  -0.823  -0.028  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.844  -1.560  -0.409  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.621  -1.994  -0.602  0.00  0.00           N+0
HETATM   26  O   UNK     0      -2.419  -3.257  -1.079  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.574  -1.157  -0.314  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.470  -1.702  -0.546  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.510  -1.723   0.517  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.229  -3.033   0.119  0.00  0.00           O+0
HETATM   31  H   UNK     0      10.031   1.841  -0.021  0.00  0.00           H+0
HETATM   32  H   UNK     0      10.102   0.167  -0.746  0.00  0.00           H+0
HETATM   33  H   UNK     0      10.121   0.331   1.037  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.771   1.393  -0.595  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.850   0.815   1.143  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.234  -0.851  -1.424  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.045  -1.893  -0.780  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.856   0.923   0.278  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.781  -1.333  -0.514  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.458   1.452   0.536  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.501  -0.822  -0.266  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.240   1.974   0.787  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.136   2.633   1.142  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.733   0.439   2.106  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.999   1.271  -1.491  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.334   2.365  -0.130  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.231   0.983  -2.074  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.238   2.598  -1.339  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.078   1.070  -0.636  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.185   2.942   0.469  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.662  -0.993   0.185  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.801  -0.195   1.533  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.348  -1.774   0.520  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.551  -0.938  -1.119  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.698  -2.192  -0.623  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.608  -3.545  -2.030  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.621  -1.561   0.462  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.153  -1.580   1.546  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.917  -3.098  -0.809  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34   35                                             
CONECT    3    2    4   29   36                                             
CONECT    4    3    5   37                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   27                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   43                                                       
CONECT   15   13   16   24                                                  
CONECT   16   15   17   18   23                                             
CONECT   17   16   44                                                       
CONECT   18   16   19   45   46                                             
CONECT   19   18   20   47   48                                             
CONECT   20   19   21   22   49                                             
CONECT   21   20   50                                                       
CONECT   22   20   23   51   52                                             
CONECT   23   22   16   53   54                                             
CONECT   24   15   25   55                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   56                                                       
CONECT   27   25   28   12                                                  
CONECT   28   27                                                            
CONECT   29    3   30   57   58                                             
CONECT   30   29   59                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   14                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   29                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
    9.7145    0.7853    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    0.6669    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580   -0.7240   -0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3870   -0.9334   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -0.0494   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.3629   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.5017    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.1227    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.9576    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    0.9821    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    2.1866    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.1095    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.5672    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    1.7889    0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -0.3184    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591    0.2144    0.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5841    0.5422    1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    1.3962   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    1.5135   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017    1.1090   -0.1083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2407    2.0526    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477   -0.2809    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100   -0.8227   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -1.5600   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -1.9944   -0.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -3.2569   -1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -1.1566   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -1.7024   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099   -1.7227    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293   -3.0334    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0315    1.8405   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    0.1673   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213    0.3308    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.3931   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    0.8145    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343   -0.8507   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449   -1.8929   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9234    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.3328   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    1.4521    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.8224   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    1.9742    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    2.6329    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.4386    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    1.2707   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    2.3651   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    0.9828   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2378    2.5984   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0775    1.0697   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1847    2.9418    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620   -0.9928    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8011   -0.1953    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -1.7742    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.9378   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -2.1915   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.5451   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209   -1.5612    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -1.5798    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -3.0978   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 15 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  3 29  1  0
 29 30  1  0
 27 12  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  6
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉NO₇

Average Mass

419.4740 Da

Monoisotopic Mass

419.19440 Da

IUPAC Name

1,4-dihydroxy-3-[(2E,4E,6E,8R)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-5-[(1s,4s)-1,4-dihydroxycyclohexyl]-1,2-dihydropyridin-2-one

Traditional Name

1,4-dihydroxy-3-[(2E,4E,6E,8R)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-5-[(1s,4s)-1,4-dihydroxycyclohexyl]pyridin-2-one

CAS Registry Number

Not Available

SMILES

CCC(CO)\C=C\C=C\C=C\C(=O)C1=C(O)C(=CN(O)C1=O)C1(O)CCC(O)CC1

InChI Identifier

InChI=1S/C22H29NO7/c1-2-15(14-24)7-5-3-4-6-8-18(26)19-20(27)17(13-23(30)21(19)28)22(29)11-9-16(25)10-12-22/h3-8,13,15-16,24-25,27,29-30H,2,9-12,14H2,1H3/b4-3+,7-5+,8-6+

InChI Key

WXLPIUFTKBWEGE-OKWWDJPNSA-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
Torrubiella	NPAtlas	21090800

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	1.45	ALOGPS
logP	0.85	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.15	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.52 m³·mol⁻¹	ChemAxon
Polarizability	46.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008845

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54729460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Supothina S, Tobwor P, Hywel-Jones NL: Pyridone and tetramic acid alkaloids from the spider pathogenic fungus Torrubiella sp. BCC 2165. J Nat Prod. 2010 Dec 27;73(12):2057-60. doi: 10.1021/np100492j. Epub 2010 Nov 23. [PubMed:21090800 ]

Showing NP-Card for Torrubiellone A (NP0009571)

MOL for NP0009571 (Torrubiellone A)

3D MOL for NP0009571 (Torrubiellone A)

3D SDF for NP0009571 (Torrubiellone A)

3D-SDF for NP0009571 (Torrubiellone A)

PDB for NP0009571 (Torrubiellone A)

3D PDB for NP0009571 (Torrubiellone A)

SMILES for NP0009571 (Torrubiellone A)

INCHI for NP0009571 (Torrubiellone A)

Structure for NP0009571 (Torrubiellone A)

3D Structure for NP0009571 (Torrubiellone A)