NP-MRD: Showing NP-Card for helvamide B (NP0333040)

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Record Information

Version

2.0

Created at

2024-05-04 01:33:19 UTC

Updated at

2025-07-30 23:03:50 UTC

NP-MRD ID

NP0333040

Natural Product DOI

https://doi.org/10.57994/2334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

helvamide B

Description

Helvamide B belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. helvamide B was first documented in 2024 (PMID: 38769256). Based on a literature review a small amount of articles have been published on helvamide B (PMID: 38393343).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01162304102D          

 38 44  0  0  1  0            999 V2000
   -0.6105    1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -0.1464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8769    0.4558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    3.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    3.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -1.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -0.6296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1063   -0.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.4730    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
  7 19  1  6  0  0  0
  7 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  2  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
  6 28  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 30  1  0  0  0  0
 31 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END


  Mrv2104 01162304102D          

 38 44  0  0  1  0            999 V2000
   -0.6105    1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -0.1464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8769    0.4558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    3.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    3.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -1.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -0.6296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1063   -0.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.4730    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
  7 19  1  6  0  0  0
  7 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  2  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
  6 28  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 30  1  0  0  0  0
 31 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C2CN3C(=O)C4=C(C=CC=C4)[C@]([H])(C4=CC(OC)=C5OCOC5=C4)[C@@]13CN2C(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26N2O5/c1-17(32)30-15-29-25(19-12-23(34-2)27-24(13-19)35-16-36-27)20-10-6-7-11-21(20)28(33)31(29)14-22(30)26(29)18-8-4-3-5-9-18/h3-13,22,25-26H,14-16H2,1-2H3/t22?,25-,26-,29-/m0/s1

> <INCHI_KEY>
XTNWQATZAHQFQD-DMRJIYLFSA-N

> <FORMULA>
C29H26N2O5

> <MOLECULAR_WEIGHT>
482.536

> <EXACT_MASS>
482.184171945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.01100666088591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,15S)-13-acetyl-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-15-phenyl-10,13-diazatetracyclo[10.2.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-9-one

> <JCHEM_LOGP>
2.8943448470000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9318529268948522

> <JCHEM_POLAR_SURFACE_AREA>
68.30999999999999

> <JCHEM_REFRACTIVITY>
131.9952

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,15S)-13-acetyl-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-15-phenyl-10,13-diazatetracyclo[10.2.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-23         0                                  
HETATM    1  O   UNK     0      -1.140   1.914   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.479   2.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.330   4.001   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.196   1.207   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.723   1.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.101  -0.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.370   0.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.972   2.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.485   2.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.086   4.225   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.599   4.624   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.201   6.112   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.176   5.314   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.095   6.852   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.533   7.403   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.502   6.206   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.663   4.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.061   3.427   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       5.768  -0.637   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       6.893   0.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.994   1.617   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.477   1.203   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.860  -0.289   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.760  -1.366   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.277  -0.952   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.117  -2.021   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.284  -3.577   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       4.473  -1.719   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.800  -2.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.797  -0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.499  -1.175   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.932  -1.740   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       2.753   0.344   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.565   1.323   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.819   2.842   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.261   3.381   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.450   2.402   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.196   0.883   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   28   31                                             
CONECT    7    6    8   19   20                                             
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   13   16   18                                                  
CONECT   18   17    8                                                       
CONECT   19    7                                                            
CONECT   20    7   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   20   24   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28    6   26   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    4   31                                                  
CONECT   31   30    6   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₆N₂O₅

Average Mass

482.5360 Da

Monoisotopic Mass

482.18417 Da

IUPAC Name

(1S,2S,15S)-13-acetyl-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-15-phenyl-10,13-diazatetracyclo[10.2.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-9-one

Traditional Name

(1S,2S,15S)-13-acetyl-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-15-phenyl-10,13-diazatetracyclo[10.2.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-9-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C2CN3C(=O)C4=C(C=CC=C4)[C@]([H])(C4=CC(OC)=C5OCOC5=C4)[C@@]13CN2C(C)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H26N2O5/c1-17(32)30-15-29-25(19-12-23(34-2)27-24(13-19)35-16-36-27)20-10-6-7-11-21(20)28(33)31(29)14-22(30)26(29)18-8-4-3-5-9-18/h3-13,22,25-26H,14-16H2,1-2H3/t22?,25-,26-,29-/m0/s1

InChI Key

XTNWQATZAHQFQD-DMRJIYLFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	liheung@163.com	Sun Yat-sen University	Hang Li	2024-05-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	liheung@163.com	Sun Yat-sen University	Hang Li	2024-05-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	liheung@163.com	Sun Yat-sen University	Hang Li	2024-05-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	liheung@163.com	Sun Yat-sen University	Hang Li	2024-05-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	liheung@163.com	Sun Yat-sen University	Hang Li	2024-05-04	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	liheung@163.com	Sun Yat-sen University	Hang Li	2024-05-04	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	liheung@163.com	Sun Yat-sen University	Hang Li	2024-05-04	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus nidulans (heterologous expression)		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Isoquinolone
Tetrahydroisoquinoline
Benzodioxole
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Benzenoid
Piperazine
N-acyl-amine
1,4-diazinane
Monocyclic benzene moiety
Acetamide
Tertiary carboxylic acid amide
Pyrrole
Meta-dioxolane
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	2.89	ChemAxon
pKa (Strongest Basic)	-0.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132 m³·mol⁻¹	ChemAxon
Polarizability	51.01 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Borkunov GV, Leshchenko EV, Berdyshev DV, Popov RS, Chingizova EA, Shlyk NP, Gerasimenko AV, Kirichuk NN, Khudyakova YV, Chausova VE, Antonov AS, Kalinovsky AI, Chingizov AR, Yurchenko EA, Isaeva MP, Yurchenko AN: New piperazine derivatives helvamides B-C from the marine-derived fungus Penicillium velutinum ZK-14 uncovered by OSMAC (One Strain Many Compounds) strategy. Nat Prod Bioprospect. 2024 May 21;14(1):32. doi: 10.1007/s13659-024-00449-9. [PubMed:38769256 ]
Wang R, Liang JJ, Yang W, Vuong D, Kalaitzis JA, Lacey AE, Lacey E, Piggott AM, Chooi YH, Li H: Heterologous Biosynthesis of the Sterol O-Acyltransferase Inhibitor Helvamide Unveils an alpha-Ketoglutarate-Dependent Cross-Linking Oxygenase. Org Lett. 2024 Mar 8;26(9):1807-1812. doi: 10.1021/acs.orglett.3c04310. Epub 2024 Feb 23. [PubMed:38393343 ]
DOI: 10.1021/acs.orglett.3c04310
PMID: 38393343

Showing NP-Card for helvamide B (NP0333040)

MOL for NP0333040 (helvamide B)

3D MOL for NP0333040 (helvamide B)

3D SDF for NP0333040 (helvamide B)

3D-SDF for NP0333040 (helvamide B)

PDB for NP0333040 (helvamide B)

3D PDB for NP0333040 (helvamide B)

SMILES for NP0333040 (helvamide B)

INCHI for NP0333040 (helvamide B)

Structure for NP0333040 (helvamide B)

3D Structure for NP0333040 (helvamide B)