NP-MRD: Showing NP-Card for Isomigrastatin (NP0004145)

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Record Information

Version

1.0

Created at

2020-12-09 01:38:45 UTC

Updated at

2021-07-15 16:48:22 UTC

NP-MRD ID

NP0004145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isomigrastatin

Provided By

NPAtlas

Description

415952-70-4 Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Isomigrastatin is found in Streptomyces platensis. It was first documented in 2002 (PMID: 12002995). Based on a literature review very few articles have been published on 415952-70-4 (PMID: 34403226) (PMID: 28876831) (PMID: 27466641) (PMID: 26389481) (PMID: 26389404) (PMID: 26389402).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118043D          

 74 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 34  3  1  0
 31 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  6
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 13 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  1
 25 64  1  0
 25 65  1  0
 28 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  6
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 35 74  1  0
M  END


  Mrv1652306242118043D          

 74 75  0  0  0  0            999 V2000
   -6.6306    0.9052    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    1.2764    1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707    0.9712    0.8305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6277    2.1709    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    2.6043   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.9424   -1.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1809    0.8777   -2.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9037   -0.2686   -2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -1.4973   -2.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -1.8626   -2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.5431   -2.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -1.6440   -0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -1.7607    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9858   -1.2003    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -1.4966    2.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.4347    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.0865    1.7701 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9086    1.6174    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.3608    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -1.0175    2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.0201    0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4049   -0.5823    0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0679   -0.2503   -1.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4619   -0.7894   -1.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0321   -0.3982   -2.6967 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8694    1.0697   -2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721    1.6023   -3.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800    1.8913   -1.7276 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317    1.2953   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    2.0354    0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379   -0.1654   -0.2728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4049   -1.2602    0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1792   -2.3004    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.0007    1.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9126   -0.2069    2.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767   -0.1868    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    1.5000    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982    1.1032    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    0.4874   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5973    1.3546   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7868   -2.3130    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.1790   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.1398    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.1211    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.8671    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    1.8346    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    1.1014    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.2994   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   -1.6791    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -0.1508    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    0.8385   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -0.6849   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -1.8708   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987   -0.6932   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -0.9509   -3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    2.9044   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902   -0.4676   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.5368    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.9692   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.0646    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -2.3449    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -3.3233    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.4702    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -0.2171    2.8648 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  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 13 32  1  0  0  0  0
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 34  3  1  0  0  0  0
 31 24  1  0  0  0  0
  1 36  1  0  0  0  0
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  3 39  1  6  0  0  0
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 33 72  1  0  0  0  0
 34 73  1  1  0  0  0
 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C([H])/C([H])([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@@]([H])(C(=C(/[H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C(=O)N([H])C(=O)C2([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7-,13-8-,18-14+/t17-,19-,22-,26-,27-/m0/s1

> <INCHI_KEY>
TYTDEHCAAKKYOG-HHDWUUFDSA-N

> <FORMULA>
C27H39NO7

> <MOLECULAR_WEIGHT>
489.609

> <EXACT_MASS>
489.2726526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.63988780619116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(5S,6E)-7-[(2R,3S,4S,5S,6Z,10Z)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.267586515333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.812381829397115

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.796122987026587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3196168734164093

> <JCHEM_POLAR_SURFACE_AREA>
119.00000000000001

> <JCHEM_REFRACTIVITY>
134.16209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5S,6E)-7-[(2R,3S,4S,5S,6Z,10Z)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
   -6.6306    0.9052    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    1.2764    1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707    0.9712    0.8305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6277    2.1709    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    2.6043   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0809   -0.1790   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.1398    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.1211    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.8671    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    1.8346    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    1.1014    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.2994   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   -1.6791    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -0.1508    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    0.8385   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -0.6849   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -1.8708   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987   -0.6932   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -0.9509   -3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3902   -0.4676   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.5368    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.9692   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2480   -2.3449    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -3.3233    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8972   -0.2171    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  2  0
  5  6  1  0
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 34 35  1  0
 34  3  1  0
 31 24  1  0
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 34 73  1  1
 35 74  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      -6.631   0.905   1.374  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.373   1.276   1.763  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.371   0.971   0.831  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.628   2.171   0.470  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.542   2.604  -0.751  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.173   1.942  -1.871  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.181   0.878  -2.372  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.904  -0.269  -2.993  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.398  -1.497  -2.890  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.175  -1.863  -2.215  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.333  -2.543  -2.905  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.698  -1.644  -0.978  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.042  -1.761   0.336  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.986  -1.200   1.269  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.025  -1.497   2.722  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.006  -0.435   0.818  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.998   0.087   1.770  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.909   1.617   1.662  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.388  -0.361   1.442  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.026  -1.018   2.244  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.021  -0.020   0.146  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.405  -0.582   0.081  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.068  -0.250  -1.227  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.462  -0.789  -1.345  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.032  -0.398  -2.697  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.869   1.070  -2.844  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.472   1.602  -3.906  0.00  0.00           O+0
HETATM   28  N   UNK     0       7.180   1.891  -1.728  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.232   1.295  -0.415  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.185   2.035   0.575  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.338  -0.165  -0.273  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.405  -1.260   0.708  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.179  -2.300   1.458  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.431   0.001   1.528  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.913  -0.207   2.814  0.00  0.00           O+0
HETATM   36  H   UNK     0      -6.677  -0.187   1.209  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.066   1.500   0.549  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.298   1.103   2.264  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.909   0.487  -0.005  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.129   2.710   1.295  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.964   3.510  -0.924  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.146   1.480  -1.733  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.336   2.703  -2.696  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.466   0.587  -1.598  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.597   1.355  -3.194  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.819  -0.084  -3.510  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.034  -2.252  -3.401  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.019  -2.861   0.603  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.257  -0.646   3.361  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.077  -1.944   3.089  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.787  -2.313   2.904  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.081  -0.179  -0.228  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.799  -0.140   2.814  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.402   2.121   2.495  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.343   1.867   0.672  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.189   1.835   1.593  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.135   1.101   0.065  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.395  -0.299  -0.722  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.329  -1.679   0.222  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.012  -0.151   0.906  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.074   0.839  -1.394  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.473  -0.685  -2.076  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.472  -1.871  -1.205  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.099  -0.693  -2.736  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.483  -0.951  -3.476  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.369   2.904  -1.836  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.390  -0.468  -0.479  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.998  -0.537   0.700  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.817  -0.969  -0.246  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.121  -2.065   2.535  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.248  -2.345   1.188  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.780  -3.323   1.343  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.412   0.470   1.581  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.897  -0.217   2.865  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34   39                                             
CONECT    4    3    5   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   46                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   32   48                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   49   50   51                                             
CONECT   16   14   17   52                                                  
CONECT   17   16   18   19   53                                             
CONECT   18   17   54   55   56                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   57   58                                             
CONECT   22   21   23   59   60                                             
CONECT   23   22   24   61   62                                             
CONECT   24   23   25   31   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   66                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   67   68                                             
CONECT   32   13   33   34   69                                             
CONECT   33   32   70   71   72                                             
CONECT   34   32   35    3   73                                             
CONECT   35   34   74                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
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    0.7990   -0.1398    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.1211    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.8671    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    1.8346    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    1.1014    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.2994   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   -1.6791    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -0.1508    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    0.8385   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -0.6849   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -1.8708   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987   -0.6932   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -0.9509   -3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    2.9044   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902   -0.4676   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.5368    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.9692   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.0646    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -2.3449    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -3.3233    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.4702    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -0.2171    2.8648 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 17 19  1  0
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 22 23  1  0
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 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 13 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  3  1  0
 31 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  6
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 13 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
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 18 54  1  0
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 34 73  1  1
 35 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₉NO₇

Average Mass

489.6090 Da

Monoisotopic Mass

489.27265 Da

IUPAC Name

4-[(5S,6E)-7-[(2R,3S,4S,5S,6Z,10Z)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

Traditional Name

4-[(5S,6E)-7-[(2R,3S,4S,5S,6Z,10Z)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/CC\C=C/C(=O)O[C@H]([C@@H](C)[C@@H]1O)C(\C)=C\[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1

InChI Identifier

InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7-,13-8-,18-14+/t17-,19-,22-,26-,27-/m0/s1

InChI Key

TYTDEHCAAKKYOG-HHDWUUFDSA-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
Streptomyces platensis	NPAtlas	12002995

Species Where Detected

Species Name	Source	Reference
Streptomyces platensis NRRL 18993	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Piperidinedione
Delta-lactam
Piperidinone
Piperidine
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Lactone
Lactam
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.22	ALOGPS
logP	3.27	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.8	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.16 m³·mol⁻¹	ChemAxon
Polarizability	52.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002695

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015180

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101450770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Woo EJ, Starks CM, Carney JR, Arslanian R, Cadapan L, Zavala S, Licari P: Migrastatin and a new compound, isomigrastatin, from Streptomyces platensis. J Antibiot (Tokyo). 2002 Feb;55(2):141-6. doi: 10.7164/antibiotics.55.141. [PubMed:12002995 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Patient Version. 2002. [PubMed:34403226 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Health Professional Version. 2002. [PubMed:28876831 ]
Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Adult Soft Tissue Sarcoma Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389481 ]
Authors unspecified: Testicular Cancer Screening (PDQ(R)): Health Professional Version. 2002. [PubMed:26389404 ]
Authors unspecified: Rectal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389402 ]
Authors unspecified: Childhood Astrocytomas Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389391 ]
Authors unspecified: Colon Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389297 ]

Showing NP-Card for Isomigrastatin (NP0004145)

MOL for NP0004145 (Isomigrastatin)

3D MOL for NP0004145 (Isomigrastatin)

3D SDF for NP0004145 (Isomigrastatin)

3D-SDF for NP0004145 (Isomigrastatin)

PDB for NP0004145 (Isomigrastatin)

3D PDB for NP0004145 (Isomigrastatin)

SMILES for NP0004145 (Isomigrastatin)

INCHI for NP0004145 (Isomigrastatin)

Structure for NP0004145 (Isomigrastatin)

3D Structure for NP0004145 (Isomigrastatin)