NP-MRD: Showing NP-Card for (1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one (NP0149045)

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Record Information

Version

2.0

Created at

2022-09-02 04:52:27 UTC

Updated at

2022-09-02 04:52:27 UTC

NP-MRD ID

NP0149045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one

Description

Eurocristatine belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. (1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one is found in Aspergillus cristatus. (1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one was first documented in 2017 (PMID: 28586721). Based on a literature review a small amount of articles have been published on Eurocristatine (PMID: 35323462) (PMID: 32946868) (PMID: 35516628).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206522D          

 42 49  0  0  1  0            999 V2000
   -0.6894    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    2.4902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6173    1.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    1.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7428    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6952    0.8282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2975    1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    1.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3629    2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 40  1  1  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

 78 85  0  0  0  0  0  0  0  0999 V2000
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 20 66  1  0
M  END


  Mrv1652309022206522D          

 42 49  0  0  1  0            999 V2000
   -0.6894    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6173    1.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    1.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3451    1.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6952    0.8282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2975    1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    1.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9157    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230    0.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -0.0868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9321   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -1.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    0.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    0.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4430   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    2.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    2.3223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1764    2.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  1  0  0  0
 24 23  1  1  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 11 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
  8 40  1  1  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0149045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1N=C(O)[C@@H]2C[C@]3([C@H](NC4=CC=CC=C34)N2C1=O)[C@]12C[C@@H]3N([C@H]1NC1=CC=CC=C21)C(=O)[C@H](N=C3O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N6O4/c1-15(2)23-27(41)37-21(25(39)35-23)13-31(17-9-5-7-11-19(17)33-29(31)37)32-14-22-26(40)36-24(16(3)4)28(42)38(22)30(32)34-20-12-8-6-10-18(20)32/h5-12,15-16,21-24,29-30,33-34H,13-14H2,1-4H3,(H,35,39)(H,36,40)/t21-,22-,23+,24+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
VKGJCECPEIOHGI-VYWSVDQRSA-N

> <FORMULA>
C32H36N6O4

> <MOLECULAR_WEIGHT>
568.678

> <EXACT_MASS>
568.279803663

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.232240619753085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,7S,9R)-6-hydroxy-9-[(1R,4R,7S,9R)-6-hydroxy-3-oxo-4-(propan-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl]-4-(propan-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.468408436666668

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.769545735673055

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.13555710119252

> <JCHEM_PKA_STRONGEST_BASIC>
2.416690696802872

> <JCHEM_POLAR_SURFACE_AREA>
129.86

> <JCHEM_REFRACTIVITY>
156.45240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,7S,9R)-6-hydroxy-9-[(1R,4R,7S,9R)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.287   5.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.219   5.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.476   7.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.443   4.648   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.152   3.136   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.099   2.112   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.273   0.748   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.554   2.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.120   1.888   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.244   2.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.898   1.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.022   2.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.588   1.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.043   2.374   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.877   3.739   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      11.990   1.350   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.699  -0.162   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.940  -1.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.475  -0.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.732  -2.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.243  -0.666   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.862  -2.226   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       9.079   0.342   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.551   0.151   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.427  -0.901   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.079  -0.157   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.623  -0.661   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.459   0.347   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.750   1.859   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.205   2.364   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.370   1.355   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.772   3.131   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.937   2.123   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.392   2.627   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.683   4.139   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.519   5.147   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.063   4.643   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.715   5.387   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.591   4.335   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       4.063   4.144   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.899   5.153   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.227   6.722   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32   39                                             
CONECT   11   10   12   24   31                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23   11   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   11                                                  
CONECT   32   10   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   10   40                                                  
CONECT   40   39    8   41                                                  
CONECT   41   40    4   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1R,4R,7S,9R)-9-((1R,4R,7S,9R)-3,6-Dioxo-4-propan-2-yl-2,5,16-triazatetracyclo(7.7.0.02,7.010,15)hexadeca-10,12,14-trien-9-yl)-4-propan-2-yl-2,5,16-triazatetracyclo(7.7.0.02,7.010,15)hexadeca-10,12,14-triene-3,6-dione	MeSH

Chemical Formula

C₃₂H₃₆N₆O₄

Average Mass

568.6780 Da

Monoisotopic Mass

568.27980 Da

IUPAC Name

(1R,4R,7S,9R)-6-hydroxy-9-[(1R,4R,7S,9R)-6-hydroxy-3-oxo-4-(propan-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl]-4-(propan-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

Traditional Name

(1R,4R,7S,9R)-6-hydroxy-9-[(1R,4R,7S,9R)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1N=C(O)[C@@H]2C[C@]3([C@H](NC4=CC=CC=C34)N2C1=O)[C@]12C[C@@H]3N([C@H]1NC1=CC=CC=C21)C(=O)[C@H](N=C3O)C(C)C

InChI Identifier

InChI=1S/C32H36N6O4/c1-15(2)23-27(41)37-21(25(39)35-23)13-31(17-9-5-7-11-19(17)33-29(31)37)32-14-22-26(40)36-24(16(3)4)28(42)38(22)30(32)34-20-12-8-6-10-18(20)32/h5-12,15-16,21-24,29-30,33-34H,13-14H2,1-4H3,(H,35,39)(H,36,40)/t21-,22-,23+,24+,29+,30+,31-,32-/m0/s1

InChI Key

VKGJCECPEIOHGI-VYWSVDQRSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aspergillus cristatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Secondary aliphatic/aromatic amine
Benzenoid
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Amino acid or derivatives
Carboxamide group
Lactam
Secondary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organic oxygen 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	3.28	ALOGPS
logP	3.47	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	156.45 m³·mol⁻¹	ChemAxon
Polarizability	60.23 Å³	ChemAxon
Number of Rings	8	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

29215256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132566179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

May Zin WW, Buttachon S, Dethoup T, Pereira JA, Gales L, Inacio A, Costa PM, Lee M, Sekeroglu N, Silva AMS, Pinto MMM, Kijjoa A: Antibacterial and antibiofilm activities of the metabolites isolated from the culture of the mangrove-derived endophytic fungus Eurotium chevalieri KUFA 0006. Phytochemistry. 2017 Sep;141:86-97. doi: 10.1016/j.phytochem.2017.05.015. Epub 2017 Jun 3. [PubMed:28586721 ]
Alhadrami HA, Burgio G, Thissera B, Orfali R, Jiffri SE, Yaseen M, Sayed AM, Rateb ME: Neoechinulin A as a Promising SARS-CoV-2 M(pro) Inhibitor: In Vitro and In Silico Study Showing the Ability of Simulations in Discerning Active from Inactive Enzyme Inhibitors. Mar Drugs. 2022 Feb 24;20(3). pii: md20030163. doi: 10.3390/md20030163. [PubMed:35323462 ]
Zhang H, Hui J, Yang J, Deng J, Fan D: Eurocristatine, a plant alkaloid from Eurotium cristatum, alleviates insulin resistance in db/db diabetic mice via activation of PI3K/AKT signaling pathway. Eur J Pharmacol. 2020 Nov 15;887:173557. doi: 10.1016/j.ejphar.2020.173557. Epub 2020 Sep 16. [PubMed:32946868 ]
Liu G, Duan Z, Wang P, Fan D, Zhu C: Purification, characterization, and hypoglycemic properties of eurocristatine from Eurotium cristatum spores in Fuzhuan brick tea. RSC Adv. 2020 Jun 10;10(37):22234-22241. doi: 10.1039/d0ra03423a. eCollection 2020 Jun 8. [PubMed:35516628 ]
LOTUS database [Link]

Showing NP-Card for (1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one (NP0149045)

MOL for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D MOL for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D SDF for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D-SDF for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

PDB for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D PDB for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

SMILES for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

INCHI for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

Structure for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D Structure for NP0149045 ((1r,4r,7s,9r)-6-hydroxy-9-[(1r,4r,7s,9r)-6-hydroxy-4-isopropyl-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-4-isopropyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)