NP-MRD: Showing NP-Card for Cadambine (NP0067410)

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Record Information

Version

2.0

Created at

2022-04-28 12:16:33 UTC

Updated at

2022-04-28 12:16:33 UTC

NP-MRD ID

NP0067410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cadambine

Description

Methyl (1S,15R,16S,17S,21S)-17-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]Tricosa-2(10),4,6,8,19-pentaene-20-carboxylate belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Cadambine is found in Adina cordifolia Hook.f. , Anthocephalus cadamba , Nauclea cadamba ROXB. and Uncaria rhynchophylla . Based on a literature review very few articles have been published on methyl (1S,15R,16S,17S,21S)-17-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]Tricosa-2(10),4,6,8,19-pentaene-20-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282214162D          

 39 45  0  0  1  0            999 V2000
    1.9273   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6851   -0.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8610   -0.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4821   -0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    0.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2127   -0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -0.2228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0566    0.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8807    0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.2046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1230    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    1.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5253    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.7277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6044    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    1.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9930   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259   -0.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8700   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -2.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 10 17  1  6  0  0  0
 17 18  1  0  0  0  0
  4 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 28 34  2  0  0  0  0
 22 35  1  6  0  0  0
 19 35  1  1  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END


  Mrv1652304282214162D          

 39 45  0  0  1  0            999 V2000
    1.9273   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6851   -0.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8610   -0.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4821   -0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    0.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2127   -0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -0.2228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0566    0.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8807    0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.2046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1230    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    1.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5253    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.7277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6044    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    1.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9930   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259   -0.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8700   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -2.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 10 17  1  6  0  0  0
 17 18  1  0  0  0  0
  4 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 28 34  2  0  0  0  0
 22 35  1  6  0  0  0
 19 35  1  1  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H]3CN4CCC5=C(NC6=CC=CC=C56)[C@]4(C[C@H]12)O3

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17+,18-,19+,20+,21+,22+,25+,26+,27+/m1/s1

> <INCHI_KEY>
OVRROYYXOBYCSR-XKDMDJLOSA-N

> <FORMULA>
C27H32N2O10

> <MOLECULAR_WEIGHT>
544.557

> <EXACT_MASS>
544.205695238

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88647041831521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,15R,16S,17S,21S)-17-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0^{1,13}.0^{2,10}.0^{4,9}.0^{16,21}]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.21924659266666702

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.197459073755475

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206886150636777

> <JCHEM_PKA_STRONGEST_BASIC>
4.9694040083105335

> <JCHEM_POLAR_SURFACE_AREA>
163.17

> <JCHEM_REFRACTIVITY>
132.6841

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,16S,17S,21S)-17-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0^{1,13}.0^{2,10}.0^{4,9}.0^{16,21}]tricosa-2(10),4,6,8,19-pentaene-20-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       3.598  -2.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136  -2.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.843  -1.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.012  -0.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.474  -0.201   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.767  -1.569   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.643   1.095   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.104   1.024   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.397  -0.344   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.141  -0.416   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.972   0.881   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.511   0.809   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.265   2.249   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.096   3.545   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.273   2.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.980   3.688   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.848  -1.784   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.387  -1.855   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.705   1.358   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.728   2.590   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.207   1.941   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.197   0.281   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.454  -1.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.676  -0.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.936   0.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.811   2.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.444   2.840   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.167  -0.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.668  -1.794   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.128  -1.770   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.680  -2.955   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.192  -2.659   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.691  -1.202   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.679  -0.041   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.948   0.712   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.967  -4.091   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.260  -5.459   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.505  -4.019   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.336  -5.316   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17                                                            
CONECT   19    4   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24   35                                             
CONECT   23   22    3                                                       
CONECT   24   22   25   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   21                                                       
CONECT   28   25   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   24                                                       
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28                                                       
CONECT   35   22   19                                                       
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,15R,16S,17S,21S)-17-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0,.0,.0,.0,]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid	Generator

Chemical Formula

C₂₇H₃₂N₂O₁₀

Average Mass

544.5570 Da

Monoisotopic Mass

544.20570 Da

IUPAC Name

methyl (1S,15R,16S,17S,21S)-17-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0^{1,13}.0^{2,10}.0^{4,9}.0^{16,21}]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H]3CN4CCC5=C(NC6=CC=CC=C56)[C@]4(C[C@H]12)O3

InChI Identifier

InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17+,18-,19+,20+,21+,22+,25+,26+,27+/m1/s1

InChI Key

OVRROYYXOBYCSR-XKDMDJLOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Adina cordifolia Hook.f.	Plant	KNApSAcK
Anthocephalus cadamba	Plant	KNApSAcK
Nauclea cadamba ROXB.	Plant	KNApSAcK
Uncaria rhynchophylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
3-alkylindole
Indole
Azepane
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Pyrrole
Oxazolidine
Secondary alcohol
Carboxylic acid ester
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.15	ALOGPS
logP	0.22	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	163.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.68 m³·mol⁻¹	ChemAxon
Polarizability	38.89 Å³	ChemAxon
Number of Rings	7	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

162961710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cadambine (NP0067410)

MOL for NP0067410 (Cadambine)

3D MOL for NP0067410 (Cadambine)

3D SDF for NP0067410 (Cadambine)

3D-SDF for NP0067410 (Cadambine)

PDB for NP0067410 (Cadambine)

3D PDB for NP0067410 (Cadambine)

SMILES for NP0067410 (Cadambine)

INCHI for NP0067410 (Cadambine)

Structure for NP0067410 (Cadambine)

3D Structure for NP0067410 (Cadambine)