NP-MRD: Showing NP-Card for Rhopaladin C (NP0068800)

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Record Information

Version

2.0

Created at

2022-04-28 14:03:19 UTC

Updated at

2022-04-28 14:03:19 UTC

NP-MRD ID

NP0068800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhopaladin C

Description

(4Z)-2-(5-bromo-1H-indole-3-carbonyl)-4-[(1H-indol-3-yl)methylidene]-4H-imidazol-5-ol belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Rhopaladin C is found in Rhopalaea sp. Based on a literature review very few articles have been published on (4Z)-2-(5-bromo-1H-indole-3-carbonyl)-4-[(1H-indol-3-yl)methylidene]-4H-imidazol-5-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216032D          

 28 32  0  0  0  0            999 V2000
    4.5851   -4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -5.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -3.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -3.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -4.2291    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 20 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
 19 26  2  0  0  0  0
 16 27  1  0  0  0  0
 12 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -0.3084   -3.6602    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -2.4494   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.4967   -0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -0.3339   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.8800   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.9226   -1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.0491   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    1.7660   -2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    1.6449   -1.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    0.8880   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    0.5272   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.2428    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -0.6375    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -1.6990    2.9602 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.2654    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    0.5052   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.4196   -0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -1.7410   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -2.2481    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -1.4449   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.7505   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541   -0.8247   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.0995    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    1.2426    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509    2.0415    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    1.6634    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    0.5311    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.2730    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    2.2970   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    2.0750   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957    0.8411   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2031   -0.5371    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -0.5600    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    0.3431   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -3.3217    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -2.6272   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.7579   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    1.5310    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    2.9460    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    2.2694    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.2269    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 18  1  0
 18 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7 16  1  0
 16 15  2  0
 15 13  1  0
 16 10  1  0
 17  4  1  0
 28 20  1  0
 28 23  1  0
 12 32  1  0
 11 31  1  0
  9 30  1  0
  8 29  1  0
 17 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 25 39  1  0
 26 40  1  0
 27 41  1  0
 15 33  1  0
M  END


  Mrv1652304282216032D          

 28 32  0  0  0  0            999 V2000
    4.5851   -4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -5.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -3.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -3.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -4.2291    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 20 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
 19 26  2  0  0  0  0
 16 27  1  0  0  0  0
 12 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=CC=C2NC=C(C(=O)C3=NC(=O)\C(N3)=C\C3=CNC4=CC=CC=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13BrN4O2/c22-12-5-6-17-14(8-12)15(10-24-17)19(27)20-25-18(21(28)26-20)7-11-9-23-16-4-2-1-3-13(11)16/h1-10,23-24H,(H,25,26,28)/b18-7-

> <INCHI_KEY>
SNEYVMRBISXTQK-WSVATBPTSA-N

> <FORMULA>
C21H13BrN4O2

> <MOLECULAR_WEIGHT>
433.265

> <EXACT_MASS>
432.022189

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
41.87242697841653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-2-(5-bromo-1H-indole-3-carbonyl)-5-[(1H-indol-3-yl)methylidene]-4,5-dihydro-1H-imidazol-4-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.362816286666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.79321913253813

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692238410782974

> <JCHEM_PKA_STRONGEST_BASIC>
-1.697648052950274

> <JCHEM_POLAR_SURFACE_AREA>
90.11

> <JCHEM_REFRACTIVITY>
110.31570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-2-(5-bromo-1H-indole-3-carbonyl)-5-(1H-indol-3-ylmethylidene)-1H-imidazol-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.559  -8.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.559 -10.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.225 -10.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.891 -10.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.891  -8.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.225  -7.894   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.427  -8.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.522  -9.434   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.427 -10.680   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.951  -6.724   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.981  -5.579   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.445  -6.404   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.300  -7.434   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.033  -6.664   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.440  -7.291   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.818  -4.997   0.000  0.00  0.00           N+0
HETATM   28 Br   UNK     0       9.893  -7.894   0.000  0.00  0.00          Br+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19                                                       
CONECT   27   16   12                                                       
CONECT   28    1                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₃BrN₄O₂

Average Mass

433.2650 Da

Monoisotopic Mass

432.02219 Da

IUPAC Name

(5Z)-2-(5-bromo-1H-indole-3-carbonyl)-5-[(1H-indol-3-yl)methylidene]-4,5-dihydro-1H-imidazol-4-one

Traditional Name

(5Z)-2-(5-bromo-1H-indole-3-carbonyl)-5-(1H-indol-3-ylmethylidene)-1H-imidazol-4-one

CAS Registry Number

Not Available

SMILES

BrC1=CC=C2NC=C(C(=O)C3=NC(=O)\C(N3)=C\C3=CNC4=CC=CC=C34)C2=C1

InChI Identifier

InChI=1S/C21H13BrN4O2/c22-12-5-6-17-14(8-12)15(10-24-17)19(27)20-25-18(21(28)26-20)7-11-9-23-16-4-2-1-3-13(11)16/h1-10,23-24H,(H,25,26,28)/b18-7-

InChI Key

SNEYVMRBISXTQK-WSVATBPTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Rhopalaea sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Indole
Indole or derivatives
Aryl ketone
Aryl bromide
Aryl halide
Imidazolinone
Benzenoid
Substituted pyrrole
2-imidazoline
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
N-acylimine
Amidine
Carboxylic acid amidine
Enamine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic oxide
Carbonyl group
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	4.16	ALOGPS
logP	3.36	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.32 m³·mol⁻¹	ChemAxon
Polarizability	41.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00026868

Chemspider ID

8178541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10002961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rhopaladin C (NP0068800)

MOL for NP0068800 (Rhopaladin C)

3D MOL for NP0068800 (Rhopaladin C)

3D SDF for NP0068800 (Rhopaladin C)

3D-SDF for NP0068800 (Rhopaladin C)

PDB for NP0068800 (Rhopaladin C)

3D PDB for NP0068800 (Rhopaladin C)

SMILES for NP0068800 (Rhopaladin C)

INCHI for NP0068800 (Rhopaladin C)

Structure for NP0068800 (Rhopaladin C)

3D Structure for NP0068800 (Rhopaladin C)