NP-MRD: Showing NP-Card for Kahakamide A (NP0068898)

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Record Information

Version

2.0

Created at

2022-04-28 14:10:26 UTC

Updated at

2022-04-28 14:10:27 UTC

NP-MRD ID

NP0068898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kahakamide A

Description

2-{1-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(methoxycarbonyl)oxan-2-yl]-4-methoxy-1H-indol-3-yl}ethanimidic acid belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. Kahakamide A is found in Nocardiopsis dassonvillei. Based on a literature review very few articles have been published on 2-{1-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(methoxycarbonyl)oxan-2-yl]-4-methoxy-1H-indol-3-yl}ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216102D          

 27 29  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  1  0  0  0
 14 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.7212    0.0380   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338   -0.1185   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -0.0817   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    0.0952   -0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -0.2418    0.6578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3829    1.0630    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    0.7796    2.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2508   -0.1223    3.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.3709    2.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6151   -0.2725    3.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.5926    1.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1628   -0.5032    0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.2337    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -0.9079    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -1.5127    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -0.7402    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -0.9389    2.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    0.1907    0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.0382   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.7462   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.4814   -2.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    1.1452   -3.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    1.6758   -2.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    1.9495   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.2251   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838    0.2962   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.4417    0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -0.9180   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    0.3122   -3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    0.8700   -2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -1.0612    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    1.7873    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028    1.3942    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.7519    3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -1.0500    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    1.2507    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -0.9338    3.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -1.6471    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -1.9500    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -2.5138    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -1.7999   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -1.5541    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -0.4044    3.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    1.0725   -2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.6893   -4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    2.2236   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    2.2120   -3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    2.6830   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.4474   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 27  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 27  5  1  0
 26 12  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  1
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  1
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv1652304282216102D          

 27 29  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  1  0  0  0
 14 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](O1)N1C=C(CC(N)=O)C2=C(OC)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O7/c1-25-12-5-3-4-10-15(12)9(6-14(19)22)8-20(10)17-16(23)11(21)7-13(27-17)18(24)26-2/h3-5,8,11,13,16-17,21,23H,6-7H2,1-2H3,(H2,19,22)/t11-,13+,16-,17-/m1/s1

> <INCHI_KEY>
YMYPXKZOERIPRK-VGOVLVCLSA-N

> <FORMULA>
C18H22N2O7

> <MOLECULAR_WEIGHT>
378.381

> <EXACT_MASS>
378.142701056

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.777707301437644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,4R,5R,6R)-6-[3-(carbamoylmethyl)-4-methoxy-1H-indol-1-yl]-4,5-dihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.28868058966666604

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787154114481574

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.662082520426289

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728608885235886

> <JCHEM_POLAR_SURFACE_AREA>
133.24000000000004

> <JCHEM_REFRACTIVITY>
92.83569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,4R,5R,6R)-6-[3-(carbamoylmethyl)-4-methoxyindol-1-yl]-4,5-dihydroxyoxane-2-carboxylate

> <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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.680  -1.012   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.887   0.957   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.235  -3.621   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.741  -3.301   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.759  -5.086   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.789  -6.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.887   4.729   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.333   7.338   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
2-{1-[(2R,3R,4R,6S)-3,4-dihydroxy-6-(methoxycarbonyl)oxan-2-yl]-4-methoxy-1H-indol-3-yl}ethanimidate	Generator

Chemical Formula

C₁₈H₂₂N₂O₇

Average Mass

378.3810 Da

Monoisotopic Mass

378.14270 Da

IUPAC Name

methyl (2S,4R,5R,6R)-6-[3-(carbamoylmethyl)-4-methoxy-1H-indol-1-yl]-4,5-dihydroxyoxane-2-carboxylate

Traditional Name

methyl (2S,4R,5R,6R)-6-[3-(carbamoylmethyl)-4-methoxyindol-1-yl]-4,5-dihydroxyoxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](O1)N1C=C(CC(N)=O)C2=C(OC)C=CC=C12

InChI Identifier

InChI=1S/C18H22N2O7/c1-25-12-5-3-4-10-15(12)9(6-14(19)22)8-20(10)17-16(23)11(21)7-13(27-17)18(24)26-2/h3-5,8,11,13,16-17,21,23H,6-7H2,1-2H3,(H2,19,22)/t11-,13+,16-,17-/m1/s1

InChI Key

YMYPXKZOERIPRK-VGOVLVCLSA-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
Nocardiopsis dassonvillei	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
N-glycosyl compound
Glycosyl compound
N-alkylindole
3-alkylindole
Indole or derivatives
Indole
Anisole
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Pyran
Oxane
Heteroaromatic compound
Methyl ester
Pyrrole
Secondary alcohol
Carboxylic acid ester
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
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	-0.16	ALOGPS
logP	-0.29	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.84 m³·mol⁻¹	ChemAxon
Polarizability	36.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

162852837

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kahakamide A (NP0068898)

MOL for NP0068898 (Kahakamide A)

3D MOL for NP0068898 (Kahakamide A)

3D SDF for NP0068898 (Kahakamide A)

3D-SDF for NP0068898 (Kahakamide A)

PDB for NP0068898 (Kahakamide A)

3D PDB for NP0068898 (Kahakamide A)

SMILES for NP0068898 (Kahakamide A)

INCHI for NP0068898 (Kahakamide A)

Structure for NP0068898 (Kahakamide A)

3D Structure for NP0068898 (Kahakamide A)