NP-MRD: Showing NP-Card for [(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate (NP0190052)

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Record Information

Version

2.0

Created at

2022-09-04 06:39:11 UTC

Updated at

2022-09-04 06:39:11 UTC

NP-MRD ID

NP0190052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate

Description

(-)-Renieramycin G belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. [(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate was first documented in 2006 (PMID: 16632360). Based on a literature review a small amount of articles have been published on (-)-renieramycin G (PMID: 32437173) (PMID: 24473157) (PMID: 33300542) (PMID: 21295980).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042208392D          

 41 45  0  0  1  0            999 V2000
    7.2464   -5.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6031   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   -3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -4.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -2.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -1.9746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1411   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.9738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8251   -0.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0302   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -2.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3587   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   -3.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -1.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167   -1.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 21  1  6  0  0  0
  9 21  1  0  0  0  0
 18 22  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END


  Mrv1652309042208392D          

 41 45  0  0  1  0            999 V2000
    7.2464   -5.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6031   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   -3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -4.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -2.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -1.9746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1411   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.9738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8251   -0.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0302   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -2.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3587   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   -3.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -1.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167   -1.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 21  1  6  0  0  0
  9 21  1  0  0  0  0
 18 22  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)C2=C([C@H](COC(=O)C(\C)=C/C)N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(OC)=C(C)C4=O)C3=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32N2O9/c1-8-12(2)30(38)41-11-19-20-15(23(33)13(3)27(39-6)25(20)35)9-17-22-21-16(10-18(31(22)5)29(37)32(17)19)24(34)14(4)28(40-7)26(21)36/h8,17-19,22H,9-11H2,1-7H3/b12-8-/t17-,18-,19-,22-/m0/s1

> <INCHI_KEY>
IECPOXKFSCFJHH-XEQTUUQBSA-N

> <FORMULA>
C30H32N2O9

> <MOLECULAR_WEIGHT>
564.591

> <EXACT_MASS>
564.210780618

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.54332552080558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.1895461013333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2188713259157606

> <JCHEM_POLAR_SURFACE_AREA>
136.59000000000003

> <JCHEM_REFRACTIVITY>
149.79829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <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      13.527 -10.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.605  -8.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.193  -7.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.271  -6.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.701  -7.038   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.623  -8.137   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.289  -5.554   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.797  -5.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.385  -3.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.463  -2.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.051  -1.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.560  -0.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.481  -1.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.140  -1.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.656  -1.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.899  -2.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.312  -4.298   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.653  -5.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.136  -4.642   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.085  -5.855   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       8.894  -3.301   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       7.396  -3.119   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.523  -4.168   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.359  -2.828   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.602  -4.169   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.577  -1.502   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.037  -1.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.334  -0.161   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.551   1.165   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.011   1.151   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.874  -0.147   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.631   1.194   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.129  -0.004   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.717   1.480   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.621  -0.388   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.699   0.711   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.033  -1.872   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.525  -2.257   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.603  -1.157   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.955  -2.971   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.367  -4.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13    9                                                  
CONECT   22   18   14   23                                                  
CONECT   23   22                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   15   32                                                  
CONECT   32   31                                                            
CONECT   33   11   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   10   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
Renieramycin g	MeSH

Chemical Formula

C₃₀H₃₂N₂O₉

Average Mass

564.5910 Da

Monoisotopic Mass

564.21078 Da

IUPAC Name

[(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C2=C([C@H](COC(=O)C(\C)=C/C)N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(OC)=C(C)C4=O)C3=O)C1=O

InChI Identifier

InChI=1S/C30H32N2O9/c1-8-12(2)30(38)41-11-19-20-15(23(33)13(3)27(39-6)25(20)35)9-17-22-21-16(10-18(31(22)5)29(37)32(17)19)24(34)14(4)28(40-7)26(21)36/h8,17-19,22H,9-11H2,1-7H3/b12-8-/t17-,18-,19-,22-/m0/s1

InChI Key

IECPOXKFSCFJHH-XEQTUUQBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Isoquinolone
Alpha-amino acid or derivatives
Fatty acid ester
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Fatty acyl
Piperazine
Vinylogous ester
Tertiary carboxylic acid amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Lactam
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.19	ChemAxon
pKa (Strongest Basic)	3.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	136.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	149.8 m³·mol⁻¹	ChemAxon
Polarizability	56.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

26592198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10415480

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng Y, Li XD, Sheng PZ, Yang HD, Wei K, Yang YR: Asymmetric Total Syntheses of (-)-Fennebricin A, (-)-Renieramycin J, (-)-Renieramycin G, (-)-Renieramycin M, and (-)- Jorunnamycin A via C-H Activation. Org Lett. 2020 Jun 5;22(11):4489-4493. doi: 10.1021/acs.orglett.0c01493. Epub 2020 May 21. [PubMed:32437173 ]
Lane JW, Estevez A, Mortara K, Callan O, Spencer JR, Williams RM: Antitumor activity of tetrahydroisoquinoline analogues 3-epi-jorumycin and 3-epi-renieramycin G. Bioorg Med Chem Lett. 2006 Jun 15;16(12):3180-3. doi: 10.1016/j.bmcl.2006.03.042. Epub 2006 May 2. [PubMed:16632360 ]
Liu H, Chen R, Chen X: A rapid and efficient access to renieramycin-type alkaloids featuring a temperature-dependent stereoselective cyclization. Org Biomol Chem. 2014 Mar 14;12(10):1633-40. doi: 10.1039/c3ob42209g. [PubMed:24473157 ]
Ma Y, Pan X, Guan B, Zhang G, Liu Z: Synthesis and cytotoxicity of (-)-homo-renieramycin G and its derivatives. Org Biomol Chem. 2020 Dec 28;18(48):9883-9894. doi: 10.1039/d0ob02167a. Epub 2020 Dec 10. [PubMed:33300542 ]
Liu W, Dong W, Liao X, Yan Z, Guan B, Wang N, Liu Z: Synthesis and cytotoxicity of (-)-renieramycin G analogs. Bioorg Med Chem Lett. 2011 Mar 1;21(5):1419-21. doi: 10.1016/j.bmcl.2011.01.025. Epub 2011 Jan 11. [PubMed:21295980 ]
LOTUS database [Link]

Showing NP-Card for [(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate (NP0190052)

MOL for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D MOL for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D SDF for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

PDB for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D PDB for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

SMILES for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

INCHI for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

Structure for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D Structure for NP0190052 ([(1r,2s,10r,13s)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)