Np mrd loader

Showing NP-Card for biliverdin-IX-α (NP0339720)

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Record Information
Version2.0
Created at2024-09-11 23:13:29 UTC
Updated at2024-09-11 23:13:29 UTC
NP-MRD IDNP0339720
Secondary Accession NumbersNone
Natural Product Identification
Common Namebiliverdin-IX-α
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339720 (biliverdin-IX-α)


  Mrv1533005141512342D          

 43 46  0  0  0  0            999 V2000
   -1.7826   -4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -5.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -6.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -7.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -6.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -7.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -7.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -8.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858   -8.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -9.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443  -10.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -9.8905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7817   -7.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -7.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -6.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4783   -5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -3.6639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -8.9517   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6047   -6.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 42  1  0  0  0  0
 10 42  1  0  0  0  0
  6 43  2  0  0  0  0
M  CHG  2  18  -1  27  -1
M  END
Download

3D MOL for NP0339720 (biliverdin-IX-α)

Download
3D SDF for NP0339720 (biliverdin-IX-α)

  Mrv1533005141512342D          

 43 46  0  0  0  0            999 V2000
   -1.7826   -4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8297   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -6.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1645   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -6.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -7.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -7.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -8.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858   -8.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -9.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443  -10.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -9.8905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7817   -7.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -7.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -6.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322   -5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760   -4.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -4.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -3.6639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4996   -5.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996   -4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1671   -5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -6.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9517   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5648   -6.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786   -6.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7641   -7.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7907   -8.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7843   -6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6047   -6.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3718   -5.9133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -6.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -7.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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 22 23  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 19 42  1  0  0  0  0
 10 42  1  0  0  0  0
  6 43  2  0  0  0  0
M  CHG  2  18  -1  27  -1
M  END
> <DATABASE_ID>
NP0339720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC([O-])=O)=C(N1)C=C1N=C(C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2

> <INCHI_KEY>
QBUVFDKTZJNUPP-UHFFFAOYSA-L

> <FORMULA>
C33H32N4O6

> <MOLECULAR_WEIGHT>
580.642

> <EXACT_MASS>
580.233281926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.60778488717058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
0.5727987549162801

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.462128056457109

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8685813741176354

> <JCHEM_PKA_STRONGEST_BASIC>
5.859206622260418

> <JCHEM_POLAR_SURFACE_AREA>
166.60999999999999

> <JCHEM_REFRACTIVITY>
191.02930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339720 (biliverdin-IX-α)
Download
PDB for NP0339720 (biliverdin-IX-α)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -3.328  -8.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.661  -9.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.661 -10.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.415 -11.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.951 -11.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.891 -13.250   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.431 -13.250   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.907 -11.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.372 -11.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.516 -12.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.355 -13.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.022 -14.641   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.762 -14.498   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.082 -16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.547 -16.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.867 -17.986   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.723 -19.017   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.332 -18.462   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0     -10.793 -13.353   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.324 -13.514   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.229 -12.268   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.753 -10.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.289 -10.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.969  -8.822   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.504  -8.346   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.360  -9.376   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.184  -6.839   0.000  0.00  0.00           O-1
HETATM   28  C   UNK     0     -13.999  -9.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.999  -8.359   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.245 -10.804   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -14.769 -12.268   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0     -16.710 -10.328   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.854 -11.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.693 -12.890   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.360 -13.660   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.100 -13.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.420 -15.023   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.276 -16.053   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -20.131 -12.372   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -21.662 -12.533   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0     -19.361 -11.038   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0     -10.023 -12.020   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      -2.986 -14.496   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   21                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42   19   10                                                       
CONECT   43    6                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

Download
3D PDB for NP0339720 (biliverdin-IX-α)
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SMILES for NP0339720 (biliverdin-IX-α)
CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC([O-])=O)=C(N1)C=C1N=C(C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O
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INCHI for NP0339720 (biliverdin-IX-α)
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H32N4O6
Average Mass580.6420 Da
Monoisotopic Mass580.23328 Da
IUPAC Name3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate
Traditional Name3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate
CAS Registry NumberNot Available
SMILES
CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC([O-])=O)=C(N1)C=C1N=C(C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O
InChI Identifier
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2
InChI KeyQBUVFDKTZJNUPP-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrapyrroles and derivatives  
Sub ClassBilirubins  
Direct ParentBilirubins  
Alternative Parents
Substituents
  • Bilirubin skeleton
    • 

  • Dipyrrin
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Pyrroline
    • 

  • Carboxamide group
    • 

  • Ketimine
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Imine
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic anion
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.88ALOGPS
logP0.57ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)5.86ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area166.61 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity191.03 m³·mol⁻¹ChemAxon
Polarizability64.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030697  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available