NP-MRD: Showing NP-Card for (1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate (NP0196385)

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Record Information

Version

2.0

Created at

2022-09-04 14:28:08 UTC

Updated at

2022-09-04 14:28:08 UTC

NP-MRD ID

NP0196385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate

Description

Ansamitocin P-4 belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. (1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate is found in Actinosynnema pretiosum. (1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate was first documented in 1981 (PMID: 21043240). Based on a literature review very few articles have been published on Ansamitocin P-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216282D          

 45 48  0  0  1  0            999 V2000
    1.7145   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7580   -2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.5197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -1.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  2  0  0  0  0
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  5 45  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042216282D          

 45 48  0  0  1  0            999 V2000
    1.7145   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.5197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -1.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -1.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3026   -0.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471   -0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -1.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9343   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954   -1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564   -2.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1228   -2.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5196   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   -3.7148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9520   -3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8763   -5.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   -5.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956   -5.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174   -5.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -4.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452   -4.7510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3670   -5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -6.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -5.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -5.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -4.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -4.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -3.6053    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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196385

> <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)CC(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/C33H45ClN2O9/c1-18(2)12-28(38)44-26-16-27(37)36(6)22-14-21(15-23(41-7)29(22)34)13-19(3)10-9-11-25(42-8)33(40)17-24(43-31(39)35-33)20(4)30-32(26,5)45-30/h9-11,14-15,18,20,24-26,30,40H,12-13,16-17H2,1-8H3,(H,35,39)/b11-9-,19-10+/t20-,24+,25-,26-,30-,32+,33+/m1/s1

> <INCHI_KEY>
BGEJBAMYTJMJPW-XVZAFFKESA-N

> <FORMULA>
C33H45ClN2O9

> <MOLECULAR_WEIGHT>
649.18

> <EXACT_MASS>
648.2813587

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.84000968780802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5S,6R,16E,18Z,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 3-methylbutanoate

> <JCHEM_LOGP>
5.557769909666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.719515749290423

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7486678905784814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.155494407647106

> <JCHEM_POLAR_SURFACE_AREA>
139.64999999999998

> <JCHEM_REFRACTIVITY>
168.5264

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5S,6R,16E,18Z,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 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.200  -1.711   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.720  -1.464   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.694  -2.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.148  -4.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.122  -5.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.642  -5.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.188  -3.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.214  -2.410   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       7.760  -0.970   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       9.708  -3.356   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.683  -4.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.255  -1.916   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.281  -0.723   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.775  -1.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.896  -2.927   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.631  -1.574   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.827  -0.260   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.288  -0.300   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.563   1.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.759   2.406   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.219   2.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.494   3.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.418  -3.161   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.811  -1.672   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.858  -3.707   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.665  -4.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.296  -5.386   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.170  -4.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.631  -6.934   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.110  -7.181   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.564  -8.621   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.969 -10.107   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      11.538  -9.814   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.059  -9.567   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.033 -10.760   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.605  -8.127   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.044  -8.869   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.018 -10.061   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.472 -11.501   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.498 -10.308   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.978 -10.556   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.004  -9.363   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.550  -7.923   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.070  -7.676   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.576  -6.730   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   45                                                  
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   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   23   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   37                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   31   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₅ClN₂O₉

Average Mass

649.1800 Da

Monoisotopic Mass

648.28136 Da

IUPAC Name

(1S,2R,3R,5S,6R,16E,18Z,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 3-methylbutanoate

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)CC(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/C33H45ClN2O9/c1-18(2)12-28(38)44-26-16-27(37)36(6)22-14-21(15-23(41-7)29(22)34)13-19(3)10-9-11-25(42-8)33(40)17-24(43-31(39)35-33)20(4)30-32(26,5)45-30/h9-11,14-15,18,20,24-26,30,40H,12-13,16-17H2,1-8H3,(H,35,39)/b11-9-,19-10+/t20-,24+,25-,26-,30-,32+,33+/m1/s1

InChI Key

BGEJBAMYTJMJPW-XVZAFFKESA-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 quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Quinazoline
Indole or derivatives
Pyrimidone
Imidazolidinone
Benzenoid
Pyrimidine
Imidazolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Lactam
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.56	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	6	ChemAxon
Refractivity	168.53 m³·mol⁻¹	ChemAxon
Polarizability	68.84 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

71300940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ikeyama S, Takeuchi M: Antitubulin activities of ansamitocins and maytansinoids. Biochem Pharmacol. 1981 Sep 1;30(17):2421-5. doi: 10.1016/0006-2952(81)90336-1. [PubMed:21043240 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate (NP0196385)

MOL for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

3D MOL for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

3D SDF for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

3D-SDF for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

PDB for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

3D PDB for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

SMILES for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

INCHI for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

Structure for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)

3D Structure for NP0196385 ((1s,2r,3r,5s,6r,16e,18z,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 3-methylbutanoate)