NP-MRD: Showing NP-Card for Colachalasin B (NP0350932)

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Record Information

Version

2.0

Created at

2025-04-11 22:04:45 UTC

Updated at

2025-12-20 02:41:06 UTC

NP-MRD ID

NP0350932

Natural Product DOI

https://doi.org/10.57994/3917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colachalasin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232300312D          

 44 47  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4059    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5493   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
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  6  5  1  1  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 14 13  1  1  0  0  0
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 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 13 24  2  0  0  0  0
  7 25  1  1  0  0  0
 26  7  1  0  0  0  0
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 32 33  1  1  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END


  Mrv2104 01232300312D          

 44 47  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4059    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5493   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  5  1  1  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  2  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
 20 23  2  0  0  0  0
 13 24  2  0  0  0  0
  7 25  1  1  0  0  0
 26  7  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 32 26  1  0  0  0  0
 32  2  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@@]1(OC(=O)OC)[C@@]([H])(\C=C\C[C@H](C)C(=O)[C@](C)(O)\C=C\CC(=O)OC)[C@@H]1O[C@]1(C)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO9/c1-19(26(35)30(3,38)17-11-16-24(34)39-5)12-10-15-22-27-31(4,41-27)20(2)25-23(18-21-13-8-7-9-14-21)33-28(36)32(22,25)42-29(37)40-6/h7-11,13-15,17,19-20,22-23,25,27,38H,12,16,18H2,1-6H3,(H,33,36)/b15-10+,17-11+/t19-,20-,22-,23-,25-,27-,30+,31+,32+/m0/s1

> <INCHI_KEY>
ZMTSPCUZXCSCRI-XMRHAIPQSA-N

> <FORMULA>
C32H41NO9

> <MOLECULAR_WEIGHT>
583.678

> <EXACT_MASS>
583.278131904

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.19391039077307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3E,5R,7S,9E)-10-[(1aS,2S,2aS,5S,5aS,6S,6aR)-5-benzyl-2a-[(methoxycarbonyl)oxy]-6,6a-dimethyl-3-oxo-octahydro-1aH-oxireno[2,3-f]isoindol-2-yl]-5-hydroxy-5,7-dimethyl-6-oxodeca-3,9-dienoate

> <JCHEM_LOGP>
3.9617667436666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.143066050221558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.533917924777473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.719942421790454

> <JCHEM_POLAR_SURFACE_AREA>
140.76

> <JCHEM_REFRACTIVITY>
154.31949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3E,5R,7S,9E)-10-[(1aS,2S,2aS,5S,5aS,6S,6aR)-5-benzyl-2a-[(methoxycarbonyl)oxy]-6,6a-dimethyl-3-oxo-hexahydrooxireno[2,3-f]isoindol-2-yl]-5-hydroxy-5,7-dimethyl-6-oxodeca-3,9-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-23         0                                  
HETATM    1  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.224   2.874   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.788   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.225  -4.056   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.685  -6.724   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.789  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.789  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.123  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.123 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.456 -10.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.456 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.789 -10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.122  -3.080   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       6.121   0.770   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.626  -1.532   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.219  -2.158   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.058  -3.690   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.651  -4.316   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.973  -1.253   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       4.626   3.072   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.417   0.770   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.782  -0.476   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.310   2.656   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.197   2.976   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.673   4.441   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.642   5.586   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.864   5.265   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    3    5    7                                                  
CONECT    7    6    8   25   26                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   13                                                            
CONECT   25    7                                                            
CONECT   26    7   27   32   36                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   26    2   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   26   37                                                  
CONECT   37   36                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₉

Average Mass

583.6780 Da

Monoisotopic Mass

583.27813 Da

IUPAC Name

methyl (3E,5R,7S,9E)-10-[(1aS,2S,2aS,5S,5aS,6S,6aR)-5-benzyl-2a-[(methoxycarbonyl)oxy]-6,6a-dimethyl-3-oxo-octahydro-1aH-oxireno[2,3-f]isoindol-2-yl]-5-hydroxy-5,7-dimethyl-6-oxodeca-3,9-dienoate

Traditional Name

methyl (3E,5R,7S,9E)-10-[(1aS,2S,2aS,5S,5aS,6S,6aR)-5-benzyl-2a-[(methoxycarbonyl)oxy]-6,6a-dimethyl-3-oxo-hexahydrooxireno[2,3-f]isoindol-2-yl]-5-hydroxy-5,7-dimethyl-6-oxodeca-3,9-dienoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@@]1(OC(=O)OC)[C@@]([H])(\C=C\C[C@H](C)C(=O)[C@](C)(O)\C=C\CC(=O)OC)[C@@H]1O[C@]1(C)[C@H]2C

InChI Identifier

InChI=1S/C32H41NO9/c1-19(26(35)30(3,38)17-11-16-24(34)39-5)12-10-15-22-27-31(4,41-27)20(2)25-23(18-21-13-8-7-9-14-21)33-28(36)32(22,25)42-29(37)40-6/h7-11,13-15,17,19-20,22-23,25,27,38H,12,16,18H2,1-6H3,(H,33,36)/b15-10+,17-11+/t19-,20-,22-,23-,25-,27-,30+,31+,32+/m0/s1

InChI Key

ZMTSPCUZXCSCRI-XMRHAIPQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	1050955308@qq.com	ocean university of china	lk	2025-04-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	1050955308@qq.com	ocean university of china	lk	2025-04-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	1050955308@qq.com	ocean university of china	lk	2025-04-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	1050955308@qq.com	ocean university of china	lk	2025-04-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	1050955308@qq.com	ocean university of china	lk	2025-04-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	1050955308@qq.com	ocean university of china	lk	2025-04-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
aspergillus templicola		Not Available

Chemical Taxonomy

Classification

Not classified

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	3.96	ChemAxon
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	154.32 m³·mol⁻¹	ChemAxon
Polarizability	61.19 Å³	ChemAxon
Number of Rings	4	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Colachalasin B (NP0350932)

MOL for NP0350932 (Colachalasin B)

3D MOL for NP0350932 (Colachalasin B)

3D SDF for NP0350932 (Colachalasin B)

3D-SDF for NP0350932 (Colachalasin B)

PDB for NP0350932 (Colachalasin B)

3D PDB for NP0350932 (Colachalasin B)

SMILES for NP0350932 (Colachalasin B)

INCHI for NP0350932 (Colachalasin B)

Structure for NP0350932 (Colachalasin B)

3D Structure for NP0350932 (Colachalasin B)