NP-MRD: Showing NP-Card for (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate (NP0330681)

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Record Information

Version

2.0

Created at

2022-09-12 16:15:46 UTC

Updated at

2022-09-12 16:15:46 UTC

NP-MRD ID

NP0330681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate

Description

Ansamitocin P3, also known as C15003P3, belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Thus, ansamitocin P3 is considered to be a macrolide. Ansamitocin P3 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate is found in Actinosynnema pretiosum. (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate was first documented in 1992 (PMID: 1517150). Based on a literature review a significant number of articles have been published on ansamitocin P3 (PMID: 11071278) (PMID: 1530630) (PMID: 15533675) (PMID: 15674857) (PMID: 20235129) (PMID: 20980145).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218152D          

 44 47  0  0  1  0            999 V2000
    7.6686   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -1.7228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    0.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2244   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9391    1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    3.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    1.1306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8286   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END

     RDKit          3D

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  1 47  1  0
  4 48  1  0
M  END


  Mrv1652309122218152D          

 44 47  0  0  1  0            999 V2000
    7.6686   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -1.7228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    0.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9391    1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    3.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    1.1306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6906    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    0.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5961    0.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2142    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7732   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4602   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -1.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1646   -2.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.2306    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 25 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1\C=C\C=C(C)\CC2=CC(N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)N=C(O)O3)=C(Cl)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1

> <INCHI_KEY>
OPQNCARIZFLNLF-JBHFWYGFSA-N

> <FORMULA>
C32H43ClN2O9

> <MOLECULAR_WEIGHT>
635.15

> <EXACT_MASS>
634.2657087

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.04375833129723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate

> <JCHEM_LOGP>
5.369168426666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.719515737592705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7486678905772686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.155495702129554

> <JCHEM_POLAR_SURFACE_AREA>
139.65

> <JCHEM_REFRACTIVITY>
163.95130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.315  -3.069   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.821  -3.444   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.749  -2.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.621  -0.824   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.678  -0.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.609  -0.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.298   0.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.355  -2.177   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       9.219  -3.216   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       9.758   1.425   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.634   2.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.199   1.432   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.886  -0.076   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.803   2.031   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.443   1.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.486   2.874   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.841   3.606   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.153   2.798   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.885   5.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.574   5.953   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.240   5.877   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.118   2.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.022   3.357   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.966   3.133   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.657   1.624   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.113   1.766   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.400   3.132   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.338   0.401   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.443  -0.699   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.094  -2.217   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.859  -3.739   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -0.405  -2.641   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.529  -1.571   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.007  -2.001   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.155  -0.062   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.395  -3.073   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.174  -4.597   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.383  -5.551   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.872  -2.626   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.208  -3.373   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.624  -2.786   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.015  -3.398   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.335  -4.904   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.013  -2.297   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   22   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   36                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   30   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    5                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
2'-De(acetylmethylamino)-2'-methylmaytansine	ChEBI
Ansamitocin p-3	ChEBI
Antibiotic C15003P3	ChEBI
C15003P3	ChEBI
Maytansinol isobutyrate	ChEBI
Ansamitosin p-3	Kegg
Maytansinol isobutyric acid	Generator
Ansamitocins	MeSH
Ansamitocin p 3	MeSH
Ansamitocin p 4	MeSH
Ansamitomicin p-3	MeSH
Ansamitocin p 3'	MeSH

Chemical Formula

C₃₂H₄₃ClN₂O₉

Average Mass

635.1500 Da

Monoisotopic Mass

634.26571 Da

IUPAC Name

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1\C=C\C=C(C)\CC2=CC(N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)N=C(O)O3)=C(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1

InChI Key

OPQNCARIZFLNLF-JBHFWYGFSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Actinosynnema pretiosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Anisole
Alkyl aryl ether
1,3-oxazinane
Aryl chloride
Aryl halide
Oxazinane
Benzenoid
Tertiary carboxylic acid amide
Carbamic acid ester
Carboxamide group
Carboxylic acid ester
Lactam
Carbonic acid derivative
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Alkanolamine
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbamate ester (CHEBI:29515 )
aromatic ether (CHEBI:29515 )
carboxylic ester (CHEBI:29515 )
epoxide (CHEBI:29515 )
lactam (CHEBI:29515 )
monochlorobenzenes (CHEBI:29515 )
polyketide (CHEBI:29515 )
macrocycle (CHEBI:29515 )
Macrolides and lactone polyketides (C12045 )
Macrolides and lactone polyketides (LMPK04000039 )

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	5.37	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.95 m³·mol⁻¹	ChemAxon
Polarizability	65.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018269

Chemspider ID

21169841

KEGG Compound ID

C12045

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282049

PDB ID

Not Available

ChEBI ID

29515

Good Scents ID

Not Available

References

General References

Havens CG, Bryant N, Asher L, Lamoreaux L, Perfetto S, Brendle JJ, Werbovetz KA: Cellular effects of leishmanial tubulin inhibitors on L. donovani. Mol Biochem Parasitol. 2000 Oct;110(2):223-36. doi: 10.1016/s0166-6851(00)00272-3. [PubMed:11071278 ]
Okamoto K, Harada K, Ikeyama S, Iwasa S: Therapeutic effect of ansamitocin targeted to tumor by a bispecific monoclonal antibody. Jpn J Cancer Res. 1992 Jul;83(7):761-8. doi: 10.1111/j.1349-7006.1992.tb01977.x. [PubMed:1517150 ]
Li Y, Kobayashi H, Hashimoto Y, Iwasaki S: Binding selectivity of rhizoxin, phomopsin A, vinblastine, and ansamitocin P-3 to fungal tubulins: differential interactions of these antimitotic agents with brain and fungal tubulins. Biochem Biophys Res Commun. 1992 Sep 16;187(2):722-9. doi: 10.1016/0006-291x(92)91255-o. [PubMed:1530630 ]
Liu Z, Floss HG, Cassady JM, Xiao J, Chan KK: An API LC/MS/MS quantitation method for ansamitocin P-3 (AP3) and its preclinical pharmacokinetics. J Pharm Biomed Anal. 2004 Nov 19;36(4):815-21. doi: 10.1016/j.jpba.2004.07.045. [PubMed:15533675 ]
Liu Z, Floss HG, Cassady JM, Chan KK: Metabolism studies of the anti-tumor agent maytansine and its analog ansamitocin P-3 using liquid chromatography/tandem mass spectrometry. J Mass Spectrom. 2005 Mar;40(3):389-99. doi: 10.1002/jms.800. [PubMed:15674857 ]
Yao Y, Cheng Z, Ye H, Xie Y, He J, Tang M, Shen T, Wang J, Zhou Y, Lu Z, Luo F, Chen L, Yu L, Yang JL, Peng A, Wei Y: Preparative isolation and purification of anti-tumor agent ansamitocin P-3 from fermentation broth of Actinosynnema pretiosum using high-performance counter-current chromatography. J Sep Sci. 2010 May;33(9):1331-7. doi: 10.1002/jssc.200900746. [PubMed:20235129 ]
Lin J, Bai L, Deng Z, Zhong JJ: Enhanced production of ansamitocin P-3 by addition of isobutanol in fermentation of Actinosynnema pretiosum. Bioresour Technol. 2011 Jan;102(2):1863-8. doi: 10.1016/j.biortech.2010.09.102. Epub 2010 Oct 25. [PubMed:20980145 ]
Edwards A, Gladstone M, Yoon P, Raben D, Frederick B, Su TT: Combinatorial effect of maytansinol and radiation in Drosophila and human cancer cells. Dis Model Mech. 2011 Jul;4(4):496-503. doi: 10.1242/dmm.006486. Epub 2011 Apr 18. [PubMed:21504911 ]
Jia Y, Zhong JJ: Enhanced production of ansamitocin P-3 by addition of Mg2+ in fermentation of Actinosynnema pretiosum. Bioresour Technol. 2011 Nov;102(21):10147-50. doi: 10.1016/j.biortech.2011.08.031. Epub 2011 Aug 22. [PubMed:21907573 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate (NP0330681)

MOL for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

3D MOL for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

3D SDF for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

3D-SDF for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

PDB for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

3D PDB for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

SMILES for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

INCHI for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

Structure for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)

3D Structure for NP0330681 ((1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate)