NP-MRD: Showing NP-Card for 7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0271051)

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Record Information

Version

2.0

Created at

2022-09-08 17:12:34 UTC

Updated at

2022-09-08 17:12:34 UTC

NP-MRD ID

NP0271051

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

Description

7-Ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaene-8,14,30-trione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione is found in Rubia cordifolia. 7-Ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaene-8,14,30-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518432D          

 57 61  0  0  0  0            999 V2000
   -1.6176   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -0.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -2.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -2.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0684    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7682    1.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7061    2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2110    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2385    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9714    4.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5433    1.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0866    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    0.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4255   -0.2583    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  1  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 14 57  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0271051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1NC(=O)C(C)NC(=O)C2CC3=CC=C(OC)C(OC4=CC=C(CC(N(C)C(=O)C(C)NC(=O)C(CC5=CC=C(OC)C=C5)N(C)C1=O)C(=O)N2C)C=C4)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N6O9/c1-9-31-41(53)46(4)32(20-26-10-15-29(55-7)16-11-26)39(51)44-25(3)40(52)48(6)34-21-27-12-17-30(18-13-27)57-36-23-28(14-19-35(36)56-8)22-33(47(5)42(34)54)38(50)43-24(2)37(49)45-31/h10-19,23-25,31-34H,9,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,49)

> <INCHI_KEY>
GPZBNXRFJRXZNC-UHFFFAOYSA-N

> <FORMULA>
C42H52N6O9

> <MOLECULAR_WEIGHT>
784.911

> <EXACT_MASS>
784.379577278

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.01795992170942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-ethyl-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.1551145466666664

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.127188164931587

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.533800835861975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.332011745376182

> <JCHEM_POLAR_SURFACE_AREA>
175.92

> <JCHEM_REFRACTIVITY>
209.96469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -3.020  -0.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.473  -1.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.027  -0.358   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.317  -1.123   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.587  -2.647   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.498  -3.832   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.970  -3.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.885  -4.943   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.165  -2.360   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.560  -3.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.397  -4.600   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.928  -2.273   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.811  -3.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.363  -3.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.050  -2.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.096  -1.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.533  -1.899   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.006  -1.253   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.764  -1.478   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.096  -3.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.286  -2.153   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.529  -0.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.126   0.922   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.194   2.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.615   2.128   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.005   2.576   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.460   2.111   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       7.034   2.803   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.693   2.627   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.458   4.243   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.547   5.428   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.051   4.906   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.045   6.516   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.720   4.109   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.261   4.639   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.090   6.237   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.007   3.738   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.422   4.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.445   5.976   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.790   6.726   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.813   8.266   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.491   9.056   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.514  10.595   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.859  11.345   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.854   8.306   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.877   6.766   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       1.014   2.192   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       1.953   1.298   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.162   1.184   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.681   1.694   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.654   0.709   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.209   1.360   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       6.900  -0.662   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       5.417  -0.975   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.045   0.711   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.994  -0.482   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.918  -4.397   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   53                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   57                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   57                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   56                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   55                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   51                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   39                                                       
CONECT   47   37   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    3   50                                                  
CONECT   50   49                                                            
CONECT   51   27   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   12   54                                                  
CONECT   54   53                                                            
CONECT   55   25   56                                                       
CONECT   56   55   22                                                       
CONECT   57   20   14                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂N₆O₉

Average Mass

784.9110 Da

Monoisotopic Mass

784.37958 Da

IUPAC Name

7-ethyl-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1NC(=O)C(C)NC(=O)C2CC3=CC=C(OC)C(OC4=CC=C(CC(N(C)C(=O)C(C)NC(=O)C(CC5=CC=C(OC)C=C5)N(C)C1=O)C(=O)N2C)C=C4)=C3

InChI Identifier

InChI=1S/C42H52N6O9/c1-9-31-41(53)46(4)32(20-26-10-15-29(55-7)16-11-26)39(51)44-25(3)40(52)48(6)34-21-27-12-17-30(18-13-27)57-36-23-28(14-19-35(36)56-8)22-33(47(5)42(34)54)38(50)43-24(2)37(49)45-31/h10-19,23-25,31-34H,9,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,49)

InChI Key

GPZBNXRFJRXZNC-UHFFFAOYSA-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
Rubia cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Oxyneolignan skeleton
Macrolactam
Diaryl ether
Alpha-amino acid or derivatives
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Lactam
Oxacycle
Organoheterocyclic compound
Azacycle
Ether
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	3.65	ALOGPS
logP	2.16	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.53	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	209.96 m³·mol⁻¹	ChemAxon
Polarizability	82.02 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	No	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

74327646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0271051)

MOL for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D MOL for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D SDF for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D-SDF for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

PDB for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D PDB for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

SMILES for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

INCHI for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

Structure for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D Structure for NP0271051 (7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)