NP-MRD: Showing NP-Card for Anabaenopeptin 885 (NP0333756)

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Record Information

Version

2.0

Created at

2024-08-25 10:49:52 UTC

Updated at

2026-02-04 18:10:06 UTC

NP-MRD ID

NP0333756

Natural Product DOI

https://doi.org/10.57994/3235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anabaenopeptin 885

Description

Anabaenopeptin 885 was first documented in 2024 (PMID: 39475151). Based on a literature review very few articles have been published on Anabaenopeptin 885.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05092313222D          

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M  END


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M  END
> <DATABASE_ID>
NP0333756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@@H](CCCC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H63N7O10/c1-5-29(2)40-44(60)49-37(26-21-32-19-24-35(56)25-20-32)45(61)54(4)30(3)41(57)50-39(28-33-12-7-6-8-13-33)42(58)48-27-10-9-15-36(43(59)53-40)51-47(64)52-38(46(62)63)16-11-14-31-17-22-34(55)23-18-31/h6-8,12-13,17-20,22-25,29-30,36-40,55-56H,5,9-11,14-16,21,26-28H2,1-4H3,(H,48,58)(H,49,60)(H,50,57)(H,53,59)(H,62,63)(H2,51,52,64)/t29-,30+,36-,37+,38+,39+,40?/m1/s1

> <INCHI_KEY>
CVATVIPCOGOZGL-HPHDMDPASA-N

> <FORMULA>
C47H63N7O10

> <MOLECULAR_WEIGHT>
886.06

> <EXACT_MASS>
885.463641257

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
96.40924467286678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-(4-hydroxyphenyl)pentanoic acid

> <JCHEM_LOGP>
4.1925234173333354

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.440261742379693

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.715102206246866

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440817462205718

> <JCHEM_POLAR_SURFACE_AREA>
255.59999999999997

> <JCHEM_REFRACTIVITY>
237.50999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-(4-hydroxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-23         0                                  
HETATM    1  O   UNK     0       6.715  -8.476   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.507 -10.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.001 -10.322   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.231  -8.988   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.700  -8.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.262  -7.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.340  -3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.338  -3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.137  -4.011   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.018  -5.361   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.668  -6.102   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.351  -5.303   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.001  -6.044   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.315  -5.245   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.282  -3.706   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.599  -2.907   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.068  -2.965   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.385  -3.764   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.797  -7.958   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.375 -11.729   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4   55                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   54                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   21   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   19                                                            
CONECT   36   17   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   57                                                  
CONECT   42   41                                                            
CONECT   43   16                                                            
CONECT   44    9                                                            
CONECT   45    7   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   47                                                       
CONECT   54    6                                                            
CONECT   55    3                                                            
CONECT   56    2   57                                                       
CONECT   57   56   41   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₃N₇O₁₀

Average Mass

886.0600 Da

Monoisotopic Mass

885.46364 Da

IUPAC Name

(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-(4-hydroxyphenyl)pentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@@H](CCCC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C47H63N7O10/c1-5-29(2)40-44(60)49-37(26-21-32-19-24-35(56)25-20-32)45(61)54(4)30(3)41(57)50-39(28-33-12-7-6-8-13-33)42(58)48-27-10-9-15-36(43(59)53-40)51-47(64)52-38(46(62)63)16-11-14-31-17-22-34(55)23-18-31/h6-8,12-13,17-20,22-25,29-30,36-40,55-56H,5,9-11,14-16,21,26-28H2,1-4H3,(H,48,58)(H,49,60)(H,50,57)(H,53,59)(H,62,63)(H2,51,52,64)/t29-,30+,36-,37+,38+,39+,40?/m1/s1

InChI Key

CVATVIPCOGOZGL-HPHDMDPASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Microcystis aeruginosa		Not Available
Microcystis aeruginosa		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	4.19	ChemAxon
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	237.51 m³·mol⁻¹	ChemAxon
Polarizability	96.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Showing NP-Card for Anabaenopeptin 885 (NP0333756)

MOL for NP0333756 (Anabaenopeptin 885)

3D MOL for NP0333756 (Anabaenopeptin 885)

3D SDF for NP0333756 (Anabaenopeptin 885)

3D-SDF for NP0333756 (Anabaenopeptin 885)

PDB for NP0333756 (Anabaenopeptin 885)

3D PDB for NP0333756 (Anabaenopeptin 885)

SMILES for NP0333756 (Anabaenopeptin 885)

INCHI for NP0333756 (Anabaenopeptin 885)

Structure for NP0333756 (Anabaenopeptin 885)

3D Structure for NP0333756 (Anabaenopeptin 885)