NP-MRD: Showing NP-Card for RA-V (NP0137619)

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Record Information

Version

2.0

Created at

2022-05-30 16:57:56 UTC

Updated at

2022-05-30 16:57:56 UTC

NP-MRD ID

NP0137619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

RA-V

Description

Deoxybouvardin, also known as RA-V, 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. RA-V is found in Rubia cordifolia and Rubia yunnanensis. Deoxybouvardin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241522202D          

 55 59  0  0  0  0            999 V2000
    1.8524    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -0.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -3.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -3.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -4.3459    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 39 40  2  0  0  0  0
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  9 54  1  0  0  0  0
  6 55  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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 33 82  1  0
 31 81  1  0
 30 80  1  0
 54102  1  0
 55103  1  0
M  END


  Mrv1533004241522202D          

 55 59  0  0  0  0            999 V2000
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    1.2931   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -0.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -3.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4597   -4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -5.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4575   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -5.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -5.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -3.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812   -3.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -0.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -0.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -3.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383   -4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -4.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -4.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 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
  2 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  0  0  0  0
 28 42  1  0  0  0  0
 17 43  1  0  0  0  0
 14 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
  9 54  1  0  0  0  0
  6 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C3CC4=CC(OC5=CC=C(CC(N(C)C(=O)C(C)NC2=O)C(=O)N3C)C=C5)=C(O)C=C4)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)

> <INCHI_KEY>
VXVGFMUNENQGFW-UHFFFAOYSA-N

> <FORMULA>
C40H48N6O9

> <MOLECULAR_WEIGHT>
756.857

> <EXACT_MASS>
756.34827715

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.54060631527523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
1.4866980956666658

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.606732933816964

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.423346543409956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.472802945307429

> <JCHEM_POLAR_SURFACE_AREA>
186.92

> <JCHEM_REFRACTIVITY>
200.95839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.458   0.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.414  -0.219   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.905   0.106   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.444   1.575   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -0.151  -1.027   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.669  -0.701   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.714  -1.842   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.216  -1.503   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -2.260  -3.325   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.301  -4.475   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.842  -5.950   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.890  -7.079   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.330  -6.299   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.858  -7.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.648  -8.112   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.123  -9.577   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.674  -6.948   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.193  -7.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.833  -8.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.213  -9.521   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.677  -8.054   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.154  -7.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.321  -8.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.855 -10.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.456 -10.554   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.352  -7.340   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.858  -5.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.969  -4.552   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.749  -2.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.283  -2.468   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.083  -3.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.466  -4.935   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.513  -3.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.985  -3.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.371  -2.054   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.363  -0.876   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       2.861  -1.700   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       3.881  -4.563   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.212  -6.092   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.705  -6.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.408  -4.114   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.424  -5.058   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.195  -5.484   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.898  -8.910   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.804  -4.143   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.844  -5.279   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.379  -6.748   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.418  -7.884   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.922  -7.553   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.387  -6.084   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.347  -4.948   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.961  -8.689   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.496 -10.157   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.757  -3.660   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.137   0.766   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   54                                                  
CONECT   10    9   11   45                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   43                                                  
CONECT   18   17   19   39                                                  
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   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    2                                                       
CONECT   38   34   39   41                                                  
CONECT   39   38   18   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   28                                                            
CONECT   43   17                                                            
CONECT   44   14                                                            
CONECT   45   10   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   49   53                                                       
CONECT   53   52                                                            
CONECT   54    9                                                            
CONECT   55    6                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Value	Source
RA-V	MeSH
RA V	MeSH

Chemical Formula

C₄₀H₄₈N₆O₉

Average Mass

756.8570 Da

Monoisotopic Mass

756.34828 Da

IUPAC Name

24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C3CC4=CC(OC5=CC=C(CC(N(C)C(=O)C(C)NC2=O)C(=O)N3C)C=C5)=C(O)C=C4)C=C1

InChI Identifier

InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)

InChI Key

VXVGFMUNENQGFW-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
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
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organopnictogen 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	2.95	ALOGPS
logP	1.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	200.96 m³·mol⁻¹	ChemAxon
Polarizability	76.54 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	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

429599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for RA-V (NP0137619)

MOL for NP0137619 (RA-V)

3D MOL for NP0137619 (RA-V)

3D SDF for NP0137619 (RA-V)

3D-SDF for NP0137619 (RA-V)

PDB for NP0137619 (RA-V)

3D PDB for NP0137619 (RA-V)

SMILES for NP0137619 (RA-V)

INCHI for NP0137619 (RA-V)

Structure for NP0137619 (RA-V)

3D Structure for NP0137619 (RA-V)