NP-MRD: Showing NP-Card for Contignasterine B (NP0350640)

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Record Information

Version

2.0

Created at

2025-01-23 15:46:10 UTC

Updated at

2025-03-20 22:35:54 UTC

NP-MRD ID

NP0350640

Natural Product DOI

https://doi.org/10.57994/3619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Contignasterine B

Description

Based on a literature review very few articles have been published on Contignasterine B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04222315542D          

 46 51  0  0  1  0            999 V2000
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -6.4538    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0397   -6.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -5.1315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    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  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 36 43  1  0  0  0  0
 29 43  1  1  0  0  0
 28 44  1  1  0  0  0
 27 45  1  6  0  0  0
 27 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  CHG  1  39   1
M  END


  Mrv2104 04222315542D          

 46 51  0  0  1  0            999 V2000
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -6.4538    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0397   -6.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -5.1315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    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  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 36 43  1  0  0  0  0
 29 43  1  1  0  0  0
 28 44  1  1  0  0  0
 27 45  1  6  0  0  0
 27 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
NP0350640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC(=O)[C@@]2([H])[C@]3([H])[C@@H](O)[C@H](O)[C@@]4([H])[C@@H](O)[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1C[C@H](CC(NC2=[NH+]C=CN2)O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H51N3O6/c1-15(2)17-12-22(41-23(13-17)35-30-33-10-11-34-30)16(3)19-14-21(37)25-24-18(6-8-32(19,25)5)31(4)9-7-20(36)27(38)26(31)29(40)28(24)39/h10-11,15-20,22-29,36,38-40H,6-9,12-14H2,1-5H3,(H2,33,34,35)/p+1/t16-,17+,18-,19+,20+,22+,23?,24+,25-,26+,27-,28+,29+,31+,32+/m0/s1

> <INCHI_KEY>
ZQVPAGWBHCXFES-GUXMSJAXSA-O

> <FORMULA>
C32H52N3O6

> <MOLECULAR_WEIGHT>
574.782

> <EXACT_MASS>
574.385062827

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.13577792937573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4R,6R)-6-[(1S)-1-[(1R,3aS,3bR,4R,5R,5aR,6R,7R,9aR,9bS,11aR)-4,5,6,7-tetrahydroxy-9a,11a-dimethyl-3-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethyl]-4-(propan-2-yl)oxan-2-yl]amino}-1H-imidazol-3-ium

> <JCHEM_LOGP>
2.3414599209999984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.62324358400864

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.142208210291578

> <JCHEM_PKA_STRONGEST_BASIC>
7.998659651229599

> <JCHEM_POLAR_SURFACE_AREA>
149.18

> <JCHEM_REFRACTIVITY>
166.23199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4R,6R)-6-[(1S)-1-[(1R,3aS,3bR,4R,5R,5aR,6R,7R,9aR,9bS,11aR)-4,5,6,7-tetrahydroxy-9a,11a-dimethyl-3-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethyl]-4-isopropyloxan-2-yl]amino}-3H-imidazol-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-23         0                                  
HETATM    1  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       8.159  -1.754   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.574 -10.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.939  -7.921   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       4.053 -11.147   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.460 -12.047   0.000  0.00  0.00           N+1
HETATM   40  C   UNK     0       0.074 -11.375   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.285  -9.850   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.801  -9.579   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5   25                                             
CONECT    4    3                                                            
CONECT    5    3    6    7   21                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    5   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28   45   46                                             
CONECT   28   27   29   44                                                  
CONECT   29   28   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43   36   29                                                       
CONECT   44   28                                                            
CONECT   45   27                                                            
CONECT   46   27    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂N₃O₆

Average Mass

574.7820 Da

Monoisotopic Mass

574.38506 Da

IUPAC Name

2-{[(4R,6R)-6-[(1S)-1-[(1R,3aS,3bR,4R,5R,5aR,6R,7R,9aR,9bS,11aR)-4,5,6,7-tetrahydroxy-9a,11a-dimethyl-3-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethyl]-4-(propan-2-yl)oxan-2-yl]amino}-1H-imidazol-3-ium

Traditional Name

2-{[(4R,6R)-6-[(1S)-1-[(1R,3aS,3bR,4R,5R,5aR,6R,7R,9aR,9bS,11aR)-4,5,6,7-tetrahydroxy-9a,11a-dimethyl-3-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethyl]-4-isopropyloxan-2-yl]amino}-3H-imidazol-1-ium

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC(=O)[C@@]2([H])[C@]3([H])[C@@H](O)[C@H](O)[C@@]4([H])[C@@H](O)[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1C[C@H](CC(NC2=[NH+]C=CN2)O1)C(C)C

InChI Identifier

InChI=1S/C32H51N3O6/c1-15(2)17-12-22(41-23(13-17)35-30-33-10-11-34-30)16(3)19-14-21(37)25-24-18(6-8-32(19,25)5)31(4)9-7-20(36)27(38)26(31)29(40)28(24)39/h10-11,15-20,22-29,36,38-40H,6-9,12-14H2,1-5H3,(H2,33,34,35)/p+1/t16-,17+,18-,19+,20+,22+,23?,24+,25-,26+,27-,28+,29+,31+,32+/m0/s1

InChI Key

ZQVPAGWBHCXFES-GUXMSJAXSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	juan.ortegavidal@universityofgalway.ie	University of Galway	Juan Ortega Vidal	2025-01-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorena sp.		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	2.34	ChemAxon
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	149.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	166.23 m³·mol⁻¹	ChemAxon
Polarizability	64.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Contignasterine B (NP0350640)

MOL for NP0350640 (Contignasterine B)

3D MOL for NP0350640 (Contignasterine B)

3D SDF for NP0350640 (Contignasterine B)

3D-SDF for NP0350640 (Contignasterine B)

PDB for NP0350640 (Contignasterine B)

3D PDB for NP0350640 (Contignasterine B)

SMILES for NP0350640 (Contignasterine B)

INCHI for NP0350640 (Contignasterine B)

Structure for NP0350640 (Contignasterine B)

3D Structure for NP0350640 (Contignasterine B)