NP-MRD: Showing NP-Card for tirandamycin E (NP0040405)

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Record Information

Version

2.0

Created at

2021-06-20 22:34:46 UTC

Updated at

2021-06-30 00:14:17 UTC

NP-MRD ID

NP0040405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tirandamycin E

Provided By

JEOL Database JEOL Logo

Description

tirandamycin E is found in Streptomyces sp. 17944. tirandamycin E was first documented in 2011 (Yu, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100343D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100343D          

 59 62  0  0  0  0            999 V2000
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   -2.8307   -0.5770   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    1.0828   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.9225    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -1.9783   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -4.6230   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -6.9335   -4.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -5.8775   -5.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -5.0595   -6.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.2782    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.5884    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.9318    3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.1301    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.8454    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.3257    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    4.5674   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    5.0800   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    3.3737   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    5.9814    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    3.7420    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.4258    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    3.5597    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    5.2520    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    6.0068    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    4.7135    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.5849    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    2.2866    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.5858   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    2.6267   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 22 25  1  0  0  0  0
 17 15  1  0  0  0  0
 19 20  1  6  0  0  0
 23 24  1  0  0  0  0
  3  2  1  0  0  0  0
 29 27  1  0  0  0  0
 25 27  1  0  0  0  0
  2  1  1  0  0  0  0
 29 28  1  0  0  0  0
 27 28  1  0  0  0  0
  3  4  2  0  0  0  0
 25 54  1  1  0  0  0
  4  5  1  0  0  0  0
 25 26  1  0  0  0  0
  2 14  2  0  0  0  0
 29 30  1  6  0  0  0
  5  7  2  0  0  0  0
 15 16  1  0  0  0  0
 27 56  1  1  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 23 17  1  0  0  0  0
 12 13  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  6  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 36  1  0  0  0  0
 17 45  1  1  0  0  0
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 20 48  1  0  0  0  0
 23 50  1  1  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 22 49  1  1  0  0  0
 26 55  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(\C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]2(O[C@]([H])([C@@]([H])(O[H])[C@]3([H])O[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])=C1\C(=O)N([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,16-19,24,26H,9H2,1-5H3,(H,23,27)/b7-6+,10-8+,15-13+/t11-,12+,16-,17-,18+,19+,21+,22+/m1/s1

> <INCHI_KEY>
PPAGWZPNZAEPAJ-QAQUVALVSA-N

> <FORMULA>
C22H29NO7

> <MOLECULAR_WEIGHT>
419.474

> <EXACT_MASS>
419.194402278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.74986452218408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2S,4S,5R,6S,7S,8R)-5-hydroxy-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.0^{2,4}]decan-8-yl]-4-methylhepta-2,4-dien-1-ylidene]pyrrolidine-2,4-dione

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.9914567246666665

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.702415822927048

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.288850717163038

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6915003136875977

> <JCHEM_POLAR_SURFACE_AREA>
117.62000000000002

> <JCHEM_REFRACTIVITY>
109.81680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2S,4S,5R,6S,7S,8R)-5-hydroxy-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.0^{2,4}]decan-8-yl]-4-methylhepta-2,4-dien-1-ylidene]pyrrolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
   -2.0237    0.1434   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -0.3975   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.5888   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -2.2953   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -3.4761   -1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -3.8229   -1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -4.1826   -3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -5.3789   -3.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -5.8284   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -5.9325   -4.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -5.0033   -5.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -3.9882   -4.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -3.1273   -4.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    0.1669    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    1.3892    1.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8323    1.0580    3.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    2.6253    1.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3768    2.9172    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    4.0118   -0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4665    4.2696   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    5.2154    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    5.0612    1.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0273    3.9023    2.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4501    4.3041    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    4.9880    2.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3057    4.4971    3.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    4.1472    1.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7988    4.7990    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.6810    0.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5996    2.4816   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    0.3487   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.5770   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    1.0828   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.9225    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -1.9783   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -4.6230   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -6.9335   -4.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -5.8775   -5.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -5.0595   -6.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.2782    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.5884    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.9318    3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.1301    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.8454    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.3257    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    4.5674   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    5.0800   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    3.3737   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    5.9814    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    3.7420    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.4258    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    3.5597    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    5.2520    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    6.0068    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    4.7135    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.5849    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    2.2866    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.5858   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    2.6267   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 21  1  0
 19 29  1  0
 22 25  1  0
 17 15  1  0
 19 20  1  6
 23 24  1  0
  3  2  1  0
 29 27  1  0
 25 27  1  0
  2  1  1  0
 29 28  1  0
 27 28  1  0
  3  4  2  0
 25 54  1  1
  4  5  1  0
 25 26  1  0
  2 14  2  0
 29 30  1  6
  5  7  2  0
 15 16  1  0
 27 56  1  1
  7  8  1  0
  5  6  1  0
 14 15  1  0
 21 22  1  0
 22 23  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 23 17  1  0
 12 13  2  0
 17 18  1  0
  8  9  2  0
  3 34  1  0
  4 35  1  0
 14 40  1  0
 15 41  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 36  1  0
 17 45  1  1
 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 50  1  1
 24 51  1  0
 24 52  1  0
 24 53  1  0
 22 49  1  1
 26 55  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.024   0.143  -1.163  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.039  -0.398  -0.156  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.269  -1.589  -0.524  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.379  -2.295  -1.664  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.406  -3.476  -1.994  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.325  -3.823  -1.010  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.281  -4.183  -3.130  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.101  -5.379  -3.428  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.958  -5.828  -2.678  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.711  -5.933  -4.776  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.327  -5.003  -5.174  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.619  -3.988  -4.286  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.457  -3.127  -4.460  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.810   0.167   1.049  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.482   1.389   1.662  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.832   1.058   3.118  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.549   2.625   1.539  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.377   2.917   0.142  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.509   4.012  -0.117  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.467   4.270  -1.622  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.023   5.215   0.502  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.060   5.061   1.921  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.027   3.902   2.255  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.450   4.304   1.823  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.361   4.988   2.536  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.306   4.497   3.874  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.308   4.147   1.731  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.799   4.799   0.545  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.918   3.681   0.347  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.600   2.482  -0.235  0.00  0.00           C+0
HETATM   31  H   UNK     0      -1.525   0.349  -2.117  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.831  -0.577  -1.335  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.490   1.083  -0.859  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.458  -1.923   0.216  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.105  -1.978  -2.407  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.818  -4.623  -1.294  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.286  -6.934  -4.692  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.536  -5.878  -5.487  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.836  -5.059  -6.049  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.046  -0.278   1.688  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.421   1.588   1.137  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.930   0.932   3.727  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.413   0.130   3.180  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.438   1.845   3.575  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.419   2.326   1.959  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.543   4.567  -1.930  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.146   5.080  -1.907  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.723   3.374  -2.196  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.511   5.981   2.314  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.044   3.742   3.339  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.531   4.426   0.738  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.189   3.560   2.133  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.740   5.252   2.290  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.768   6.007   2.577  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.159   4.713   4.289  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.021   3.585   2.317  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.560   2.287   0.255  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.982   1.586  -0.119  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.801   2.627  -1.301  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   14                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   36                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   37   38                                             
CONECT   11   10   12   39                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15   40                                                  
CONECT   15   17   16   14   41                                             
CONECT   16   15   42   43   44                                             
CONECT   17   15   23   18   45                                             
CONECT   18   19   17                                                       
CONECT   19   18   21   29   20                                             
CONECT   20   19   46   47   48                                             
CONECT   21   19   22                                                       
CONECT   22   25   21   23   49                                             
CONECT   23   24   22   17   50                                             
CONECT   24   23   51   52   53                                             
CONECT   25   22   27   54   26                                             
CONECT   26   25   55                                                       
CONECT   27   29   25   28   56                                             
CONECT   28   29   27                                                       
CONECT   29   19   27   28   30                                             
CONECT   30   29   57   58   59                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
   -2.0237    0.1434   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -0.3975   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.5888   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -2.2953   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -3.4761   -1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -3.8229   -1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -4.1826   -3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -5.3789   -3.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -5.8284   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -5.9325   -4.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -5.0033   -5.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -3.9882   -4.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -3.1273   -4.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    0.1669    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    1.3892    1.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8323    1.0580    3.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    2.6253    1.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3768    2.9172    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    4.0118   -0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4665    4.2696   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    5.2154    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    5.0612    1.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0273    3.9023    2.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4501    4.3041    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    4.9880    2.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3057    4.4971    3.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    4.1472    1.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7988    4.7990    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.6810    0.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5996    2.4816   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    0.3487   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.5770   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    1.0828   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.9225    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -1.9783   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -4.6230   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -6.9335   -4.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -5.8775   -5.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -5.0595   -6.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.2782    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.5884    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.9318    3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.1301    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.8454    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.3257    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    4.5674   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    5.0800   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    3.3737   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    5.9814    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    3.7420    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.4258    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    3.5597    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    5.2520    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    6.0068    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    4.7135    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.5849    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    2.2866    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.5858   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    2.6267   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 21  1  0
 19 29  1  0
 22 25  1  0
 17 15  1  0
 19 20  1  6
 23 24  1  0
  3  2  1  0
 29 27  1  0
 25 27  1  0
  2  1  1  0
 29 28  1  0
 27 28  1  0
  3  4  2  0
 25 54  1  1
  4  5  1  0
 25 26  1  0
  2 14  2  0
 29 30  1  6
  5  7  2  0
 15 16  1  0
 27 56  1  1
  7  8  1  0
  5  6  1  0
 14 15  1  0
 21 22  1  0
 22 23  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 23 17  1  0
 12 13  2  0
 17 18  1  0
  8  9  2  0
  3 34  1  0
  4 35  1  0
 14 40  1  0
 15 41  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 36  1  0
 17 45  1  1
 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 50  1  1
 24 51  1  0
 24 52  1  0
 24 53  1  0
 22 49  1  1
 26 55  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉NO₇

Average Mass

419.4740 Da

Monoisotopic Mass

419.19440 Da

IUPAC Name

(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2S,4S,5R,6S,7S,8R)-5-hydroxy-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.0^{2,4}]decan-8-yl]-4-methylhepta-2,4-dien-1-ylidene]pyrrolidine-2,4-dione

Traditional Name

(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2S,4S,5R,6S,7S,8R)-5-hydroxy-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.0^{2,4}]decan-8-yl]-4-methylhepta-2,4-dien-1-ylidene]pyrrolidine-2,4-dione

CAS Registry Number

Not Available

SMILES

[H]O\C(\C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]2(O[C@]([H])([C@@]([H])(O[H])[C@]3([H])O[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])=C1\C(=O)N([H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C22H29NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,16-19,24,26H,9H2,1-5H3,(H,23,27)/b7-6+,10-8+,15-13+/t11-,12+,16-,17-,18+,19+,21+,22+/m1/s1

InChI Key

PPAGWZPNZAEPAJ-QAQUVALVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. 17944	JEOL database	Yu, Z., et al, Org. Let. 13, 2034 (2011)

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	1.15	ALOGPS
logP	0.99	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.29	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.82 m³·mol⁻¹	ChemAxon
Polarizability	43.75 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Yu, Z., et al. (2011). Yu, Z., et al, Org. Let. 13, 2034 (2011). Org. Lett..

Showing NP-Card for tirandamycin E (NP0040405)

MOL for NP0040405 (tirandamycin E)

3D MOL for NP0040405 (tirandamycin E)

3D SDF for NP0040405 (tirandamycin E)

3D-SDF for NP0040405 (tirandamycin E)

PDB for NP0040405 (tirandamycin E)

3D PDB for NP0040405 (tirandamycin E)

SMILES for NP0040405 (tirandamycin E)

INCHI for NP0040405 (tirandamycin E)

Structure for NP0040405 (tirandamycin E)

3D Structure for NP0040405 (tirandamycin E)