NP-MRD: Showing NP-Card for 3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid (NP0218451)

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Record Information

Version

2.0

Created at

2022-09-05 19:07:22 UTC

Updated at

2022-09-05 19:07:22 UTC

NP-MRD ID

NP0218451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid

Description

RA-XXIV 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. 3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid is found in Rubia cordifolia and Rubia yunnanensis. 3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid was first documented in 2008 (PMID: 18451569). Based on a literature review very few articles have been published on RA-XXIV.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052221072D          

 59 63  0  0  1  0            999 V2000
   -4.5521   -5.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -4.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -3.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -2.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5229   -3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -3.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -4.1806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0171   -4.7892    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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
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  3 59  1  0  0  0  0
M  END


  Mrv1652309052221072D          

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   -1.7686   -2.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](CCC(O)=N)N=C(O)[C@@H](C)N=C(O)[C@@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H51N7O10/c1-23-37(52)46-30(16-18-36(43)51)41(56)47(3)31(19-25-7-12-28(58-6)13-8-25)39(54)45-24(2)40(55)49(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)50)21-32(38(53)44-23)48(4)42(33)57/h7-15,17,22-24,30-33,50H,16,18-21H2,1-6H3,(H2,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,24+,30+,31+,32+,33+/m1/s1

> <INCHI_KEY>
YICIGXQVVJHRDG-YQPHQQCRSA-N

> <FORMULA>
C42H51N7O10

> <MOLECULAR_WEIGHT>
813.909

> <EXACT_MASS>
813.36974087

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
83.2213484558251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4R,7S,10S,13S,16S)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl]propanimidic acid

> <JCHEM_LOGP>
-0.6027307719432083

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.176581386411636

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.48525666418529756

> <JCHEM_PKA_STRONGEST_BASIC>
12.687327988255689

> <JCHEM_POLAR_SURFACE_AREA>
241.46999999999997

> <JCHEM_REFRACTIVITY>
226.07270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,7S,10S,13S,16S)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.497 -10.187   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.962  -8.719   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.923  -7.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.387  -6.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.348  -4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.844  -5.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.805  -4.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.301  -4.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.843  -5.980   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.890  -7.109   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.330  -6.329   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.859  -7.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.899  -8.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.647  -8.142   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.122  -9.607   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.674  -6.977   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.194  -5.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.192  -7.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.832  -8.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.212  -9.551   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.676  -8.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.154  -7.624   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.320  -8.562   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.855 -10.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.455 -10.584   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.351  -7.370   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.858  -5.652   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.465  -4.964   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.083  -3.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.282  -2.497   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.748  -2.966   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.969  -4.582   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.423  -5.087   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.512  -3.119   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.985  -3.531   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.371  -2.083   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.362  -0.905   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       2.860  -1.730   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.413  -0.249   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.457   0.883   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.904   0.077   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.443   1.546   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      -0.152  -1.056   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.670  -0.731   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.138   0.736   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.643   1.064   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.111   2.531   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -5.616   2.859   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -3.075   3.670   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.715  -1.872   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.217  -1.532   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -2.261  -3.354   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -0.758  -3.689   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       3.881  -4.593   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       2.408  -4.144   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.211  -6.121   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.704  -6.499   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.380  -6.777   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.419  -7.914   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   56                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    8   53                                                  
CONECT   53   52                                                            
CONECT   54   35   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   18   57                                                  
CONECT   57   56                                                            
CONECT   58    6   59                                                       
CONECT   59   58    3                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₁N₇O₁₀

Average Mass

813.9090 Da

Monoisotopic Mass

813.36974 Da

IUPAC Name

3-[(1S,4R,7S,10S,13S,16S)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl]propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](CCC(O)=N)N=C(O)[C@@H](C)N=C(O)[C@@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1

InChI Identifier

InChI=1S/C42H51N7O10/c1-23-37(52)46-30(16-18-36(43)51)41(56)47(3)31(19-25-7-12-28(58-6)13-8-25)39(54)45-24(2)40(55)49(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)50)21-32(38(53)44-23)48(4)42(33)57/h7-15,17,22-24,30-33,50H,16,18-21H2,1-6H3,(H2,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,24+,30+,31+,32+,33+/m1/s1

InChI Key

YICIGXQVVJHRDG-YQPHQQCRSA-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
Rubia yunnanensis	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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
Tertiary carboxylic acid amide
Lactam
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	-0.6	ChemAxon
pKa (Strongest Acidic)	-0.49	ChemAxon
pKa (Strongest Basic)	12.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	241.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	226.07 m³·mol⁻¹	ChemAxon
Polarizability	83.22 Å³	ChemAxon
Number of Rings	5	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

26368089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24881308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee JE, Hitotsuyanagi Y, Fukaya H, Kondo K, Takeya K: New cytotoxic bicyclic hexapeptides, RA-XXIII and RA-XXIV, from Rubia cordifolia L. Chem Pharm Bull (Tokyo). 2008 May;56(5):730-3. doi: 10.1248/cpb.56.730. [PubMed:18451569 ]
LOTUS database [Link]

Showing NP-Card for 3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid (NP0218451)

MOL for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

3D MOL for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

3D SDF for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

3D-SDF for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

PDB for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

3D PDB for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

SMILES for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

INCHI for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

Structure for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)

3D Structure for NP0218451 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-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-nonaen-7-yl]propanimidic acid)