NP-MRD: Showing NP-Card for (2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid (NP0223300)

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Record Information

Version

2.0

Created at

2022-09-06 01:21:39 UTC

Updated at

2022-09-06 01:21:39 UTC

NP-MRD ID

NP0223300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid

Description

C11471 belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. (2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid is found in Micromonospora chersina and Micromonospora globosa. Based on a literature review very few articles have been published on C11471.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203212D          

 40 46  0  0  1  0            999 V2000
   -1.0746    1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    1.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4801   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.5505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0838    0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    0.2503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5015    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.8224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    1.9664    0.0000 O   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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28  3  1  6  0  0  0
 12 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END


  Mrv1652309062203212D          

 40 46  0  0  1  0            999 V2000
   -1.0746    1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    1.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4801   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.5505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0838    0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    0.2503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5015    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.8224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    1.9664    0.0000 O   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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28  3  1  6  0  0  0
 12 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0223300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C([C@H](C)[C@@]23O[C@@]22[C@H]1C#C\C=C/C#CC3NC1=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C(O)C=C21)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13-,18?,29-,30+/m0/s1

> <INCHI_KEY>
AFMYMMXSQGUCBK-CWSCUYGGSA-N

> <FORMULA>
C30H19NO9

> <MOLECULAR_WEIGHT>
537.48

> <EXACT_MASS>
537.105981196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
52.401061203662564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5S,8S,11Z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0^{2,4}.0^{2,8}.0^{4,15}.0^{18,27}.0^{20,25}]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid

> <JCHEM_LOGP>
4.778705719333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.286678781431277

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3683178613230633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27466603364327025

> <JCHEM_POLAR_SURFACE_AREA>
165.92

> <JCHEM_REFRACTIVITY>
144.16590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,8S,11Z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0^{2,4}.0^{2,8}.0^{4,15}.0^{18,27}.0^{20,25}]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.006   3.671   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.376   2.176   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.266   1.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.636  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.116  -0.814   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.225   0.254   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.486  -2.309   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.526  -1.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.896  -2.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.953  -1.028   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.156   0.040   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.323   0.467   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.803   0.894   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.173   2.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.652   2.816   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.022   4.311   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.762   1.749   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.392   0.254   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.912  -0.173   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.287  -1.316   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.063  -2.095   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.584  -1.855   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.673  -0.766   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.914   0.755   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.215   2.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.843   2.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.322   2.586   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.213   1.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.502  -0.814   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.132  -2.309   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.981  -0.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.091  -1.455   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.721  -2.950   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.571  -1.028   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.940   0.467   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.831   1.535   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.201   3.030   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.351   1.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.241   2.176   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.611   3.671   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   21                                             
CONECT   11   10   12                                                       
CONECT   12   11   10   13   28                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    3   12                                                  
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   17   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₁₉NO₉

Average Mass

537.4800 Da

Monoisotopic Mass

537.10598 Da

IUPAC Name

(2R,4S,5S,8S,11Z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0^{2,4}.0^{2,8}.0^{4,15}.0^{18,27}.0^{20,25}]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C([C@H](C)[C@@]23O[C@@]22[C@H]1C#C\C=C/C#CC3NC1=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C(O)C=C21)C(O)=O

InChI Identifier

InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13-,18?,29-,30+/m0/s1

InChI Key

AFMYMMXSQGUCBK-CWSCUYGGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Micromonospora chersina	LOTUS Database	35616633
Micromonospora globosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Benzoquinoline
Phenanthridine
Tetrahydroquinoline
Quinoline
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary aliphatic/aromatic amine
Vinylogous ester
Vinylogous amide
Vinylogous acid
Amino acid or derivatives
Amino acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Polyol
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthraquinone (CHEBI:4726 )

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	4.78	ChemAxon
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.17 m³·mol⁻¹	ChemAxon
Polarizability	52.4 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

C00017528

Chemspider ID

4445208

KEGG Compound ID

C11471

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281927

PDB ID

Not Available

ChEBI ID

4726

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid (NP0223300)

MOL for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

3D MOL for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

3D SDF for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

3D-SDF for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

PDB for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

3D PDB for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

SMILES for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

INCHI for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

Structure for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)

3D Structure for NP0223300 ((2r,4s,5s,8s,11z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid)