NP-MRD: Showing NP-Card for Bengamide I (NP0069616)

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Record Information

Version

2.0

Created at

2022-04-28 14:59:09 UTC

Updated at

2022-04-28 14:59:09 UTC

NP-MRD ID

NP0069616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bengamide I

Description

Bengamide I belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Bengamide I is found in Jaspia carteri and Rhabdastrella globostellata. Based on a literature review very few articles have been published on bengamide I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216592D          

 42 42  0  0  1  0            999 V2000
   -1.3961    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2814    1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282216592D          

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   -3.2292    0.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8167    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    0.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    1.4676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5905    2.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4132    2.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7711    3.0158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5938    3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9518    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7745    3.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1324    4.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2392    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064    3.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779    1.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257    2.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    0.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5199    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8304   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2593   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9738    0.0545    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 13 23  1  1  0  0  0
 12 24  1  6  0  0  0
 24 25  1  0  0  0  0
  2 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)C)C(=O)NC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H58N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(31(39)33-22-24)34-32(40)30(41-4)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,5-17,19-20,22H2,1-4H3,(H,33,39)(H,34,40)/b21-18+/t24-,25-,26+,28-,29+,30+/m0/s1

> <INCHI_KEY>
QCQAXWOVHLXETR-UCDUEDMDSA-N

> <FORMULA>
C32H58N2O8

> <MOLECULAR_WEIGHT>
598.822

> <EXACT_MASS>
598.419316836

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.85172367456695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S)-7-oxo-6-[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enamido]azepan-3-yl pentadecanoate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.548311046333334

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.844859874500823

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.084634866056716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3436825285106258

> <JCHEM_POLAR_SURFACE_AREA>
154.42

> <JCHEM_REFRACTIVITY>
162.4773

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-7-oxo-6-[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enamido]azepan-3-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.606   1.638   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.721   0.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.994  -0.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.465  -0.312   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.028   1.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.258   2.455   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.125   3.728   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.735   2.685   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -7.563   1.237   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.232   2.624   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.364   3.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.767   2.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.436   4.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.971   4.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.639   5.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.175   5.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.843   7.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.379   7.247   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.047   8.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.246   5.975   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.772   6.902   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.839   2.970   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.568   5.399   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.635   1.467   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.171   1.582   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.387  -0.668   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.054   0.102   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.054   1.642   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.280  -0.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.614   0.102   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.947  -0.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.281   0.102   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.615  -0.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.948   0.102   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.282  -0.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.616   0.102   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.949  -0.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.283   0.102   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.617  -0.668   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.950   0.102   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.284  -0.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.618   0.102   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    1                                                       
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15                                                            
CONECT   22   14                                                            
CONECT   23   13                                                            
CONECT   24   12   25                                                       
CONECT   25   24                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₈N₂O₈

Average Mass

598.8220 Da

Monoisotopic Mass

598.41932 Da

IUPAC Name

(3S,6S)-7-oxo-6-[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enamido]azepan-3-yl pentadecanoate

Traditional Name

(3S,6S)-7-oxo-6-[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enamido]azepan-3-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)C)C(=O)NC1

InChI Identifier

InChI=1S/C32H58N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(31(39)33-22-24)34-32(40)30(41-4)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,5-17,19-20,22H2,1-4H3,(H,33,39)(H,34,40)/b21-18+/t24-,25-,26+,28-,29+,30+/m0/s1

InChI Key

QCQAXWOVHLXETR-UCDUEDMDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Jaspia carteri	-	KNApSAcK
Rhabdastrella globostellata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Caprolactam
Azepane
Fatty acid ester
Fatty amide
Monosaccharide
Fatty acyl
N-acyl-amine
1,2-diol
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.57	ALOGPS
logP	4.55	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	162.48 m³·mol⁻¹	ChemAxon
Polarizability	69.85 Å³	ChemAxon
Number of Rings	1	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

C00027929

Chemspider ID

10476754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21774682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bengamide I (NP0069616)

MOL for NP0069616 (Bengamide I)

3D MOL for NP0069616 (Bengamide I)

3D SDF for NP0069616 (Bengamide I)

3D-SDF for NP0069616 (Bengamide I)

PDB for NP0069616 (Bengamide I)

3D PDB for NP0069616 (Bengamide I)

SMILES for NP0069616 (Bengamide I)

INCHI for NP0069616 (Bengamide I)

Structure for NP0069616 (Bengamide I)

3D Structure for NP0069616 (Bengamide I)