NP-MRD: Showing NP-Card for Pepticinnamin O (NP0332623)

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Record Information

Version

2.0

Created at

2024-03-14 02:46:09 UTC

Updated at

2024-09-03 04:19:48 UTC

NP-MRD ID

NP0332623

Natural Product DOI

https://doi.org/10.57994/1883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pepticinnamin O

Description

Pepticinnamin O was first documented in 2024 (PMID: 38591246). Based on a literature review a small amount of articles have been published on Pepticinnamin N.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01262301052D          

 35 34  0  0  0  0            999 V2000
   -2.3862   17.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   17.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   16.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   13.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
M  END


  Mrv2104 01262301052D          

 35 34  0  0  0  0            999 V2000
   -2.3862   17.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   17.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   16.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   13.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
M  END
> <DATABASE_ID>
NP0332623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCC=CC

> <INCHI_IDENTIFIER>
InChI=1S/C35H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,23,25-26,28H,4,6-22,24,27,29-35H2,1-2H3

> <INCHI_KEY>
BYLJYDZLEHRBGN-UHFFFAOYSA-N

> <FORMULA>
C35H66

> <MOLECULAR_WEIGHT>
486.913

> <EXACT_MASS>
486.516452125

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40547520130055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentatriaconta-2,12,22-triene

> <JCHEM_LOGP>
14.937864207666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
166.187

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pentatriaconta-2,12,22-triene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-23         0                                  
HETATM    1  C   UNK     0      -4.454  32.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.120  32.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.120  30.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.787  29.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.787  28.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.453  27.458   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.453  25.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.881  25.148   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.881  23.608   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.214  22.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.214  21.298   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.548  20.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.548  18.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.882  18.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.882  16.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.215  15.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.215  14.368   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.549  13.598   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.549  12.058   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.883  11.288   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.883   9.748   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.216   8.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₄₈ClN₃O₈

Average Mass

782.3300 Da

Monoisotopic Mass

781.31299 Da

IUPAC Name

pentatriaconta-2,12,22-triene

Traditional Name

pentatriaconta-2,12,22-triene

CAS Registry Number

Not Available

SMILES

CCC\C=C/C1=CC=CC=C1\C=C\C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H](CC1=CC=C(OC)C(O)=C1Cl)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C44H48ClN3O8/c1-5-6-8-15-31-16-11-12-17-32(31)21-25-39(50)46-35(26-30-18-22-34(49)23-19-30)42(52)47(2)36(28-33-20-24-38(56-4)41(51)40(33)45)43(53)48(3)37(44(54)55)27-29-13-9-7-10-14-29/h7-25,35-37,49,51H,5-6,26-28H2,1-4H3,(H,46,50)(H,54,55)/b15-8-,25-21+/t35-,36+,37+/m1/s1

InChI Key

WAWYTCIROHEDRB-JWWZOPMOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-21	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-21	View Spectrum
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces mirabilis P8-A2		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	14.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	166.19 m³·mol⁻¹	ChemAxon
Polarizability	71.41 Å³	ChemAxon
Number of Rings	0	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

Mohamed MMM, Abboud MM, Maleckis M, Souza LDO, Moreira JMA, Gotfredsen CH, Weber T, Ding L: Pepticinnamins N, O, and P, Nonribosomal Peptides from the Soil-Derived Streptomyces mirabilis P8-A2. J Nat Prod. 2024 Apr 9. doi: 10.1021/acs.jnatprod.4c00029. [PubMed:38591246 ]
DOI: 10.1021/acs.jnatprod.4c00029
PMID: 38591246

Showing NP-Card for Pepticinnamin O (NP0332623)

MOL for NP0332623 (Pepticinnamin O)

3D MOL for NP0332623 (Pepticinnamin O)

3D SDF for NP0332623 (Pepticinnamin O)

3D-SDF for NP0332623 (Pepticinnamin O)

PDB for NP0332623 (Pepticinnamin O)

3D PDB for NP0332623 (Pepticinnamin O)

SMILES for NP0332623 (Pepticinnamin O)

INCHI for NP0332623 (Pepticinnamin O)

Structure for NP0332623 (Pepticinnamin O)

3D Structure for NP0332623 (Pepticinnamin O)